GENERAL INFO

Title: er-ipr-mono
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305345
Program: TURBOMOLE 7.3
Author: Vlaisavljevich, Bess
Formula: C18H60B6ErP3
Calculation type: Geometry optimization Minimum
Method(s): U-DFT (tpss, D3, ri-j, gridsize:m4)
Temperature 298.1 K
Pressure 1.0 bar

ATOM INFO

Atomic coordinates [Å] (optimized)

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO

Symmetry
Symmetry group of the molecule c1
Symmetry operators: c1(z)
Charge -0
Multiplicity 4

Bond distances

Atom1 Atom2 Distance
B1 Er88 2.703827
B1 P2 1.944292
B1 H28 1.231530
B1 H27 1.228009
B1 H29 1.200317
P2 B23 1.943058
P2 C3 1.857356
P2 C13 1.856528
C3 C4 1.542051
C3 C8 1.540865
C3 H12 1.100036
C4 H7 1.098344
C4 H6 1.096567
C4 H5 1.095375
C8 H9 1.098490
C8 H10 1.097009
C8 H11 1.096880
C13 C14 1.542100
C13 C18 1.540928
C13 H22 1.100057
C14 H17 1.098357
C14 H16 1.096477
C14 H15 1.095389
C18 H20 1.098471
C18 H19 1.097006
C18 H21 1.096976
B23 Er88 2.698389
B23 H26 1.230733
B23 H24 1.229340
B23 H25 1.200300
H24 Er88 2.320837
H26 Er88 2.284398
H27 Er88 2.319217
H28 Er88 2.301057
B30 Er88 2.697891
B30 P31 1.943053
B30 H56 1.232357
B30 H57 1.230699
B30 H58 1.200010
P31 B52 1.942022
P31 C42 1.856906
P31 C32 1.856295
C32 C37 1.542180
C32 C33 1.541045
C32 H41 1.100045
C33 H34 1.098548
C33 H36 1.097131
C33 H35 1.096903
C37 H40 1.098297
C37 H39 1.096697
C37 H38 1.095307
C42 C47 1.542273
C42 C43 1.540811
C42 H51 1.100070
C43 H46 1.098566
C43 H45 1.097111
C43 H44 1.096893
C47 H50 1.098290
C47 H49 1.096801
C47 H48 1.095364
B52 Er88 2.710781
B52 H53 1.232735
B52 H55 1.226627
B52 H54 1.200460
H53 Er88 2.283513
H55 Er88 2.338451
H56 Er88 2.283429
H57 Er88 2.302289
B59 Er88 2.717350
B59 P60 1.943382
B59 H85 1.231082
B59 H86 1.228061
B59 H87 1.200908
P60 B81 1.942110
P60 C71 1.856946
P60 C61 1.856463
C61 C62 1.542212
C61 C66 1.541008
C61 H70 1.100032
C62 H63 1.098393
C62 H65 1.096647
C62 H64 1.095413
C66 H68 1.098526
C66 H69 1.097040
C66 H67 1.096989
C71 C72 1.542208
C71 C76 1.540925
C71 H80 1.100068
C72 H73 1.098417
C72 H75 1.096567
C72 H74 1.095437
C76 H79 1.098553
C76 H78 1.097063
C76 H77 1.097005
B81 Er88 2.718414
B81 H83 1.230015
B81 H82 1.227174
B81 H84 1.201095
H82 Er88 2.315799
H83 Er88 2.322359
H85 Er88 2.317672
H86 Er88 2.316921

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x 0.989274 -0.878781 0.110493
y 0.400976 -0.480682 -0.079706
z 0.214785 -0.212085 0.002699
μ [Debye] 0.3464

Quadrupole moment

NUC ELEC TOTAL
xx 8212.796995 -8373.126594 -160.329599
yy 8052.779904 -8212.801564 -160.021660
zz 1251.190826 -1441.766049 -190.575224
xy 2.794019 -2.444188 0.349831
xz -244.145463 242.609546 -1.535917
yz -18.601976 18.463186 -0.138790
1/3 trace -170.308827
Anisotropy 30.523900

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 143
Occupied orbitals beta 140
Secondary orbitals alpha 862
Secondary orbitals beta 865
Number of basis functions 1005

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy tpss -2910.843898849 Eh
D3 Dispersion correction -0.110746254
Zero point vibrational energy 0.7540537 Eh
Thermal correction to Gibbs Free Energy 0.6791086834 Eh
Thermal correction to Energy 0.7944048077 Eh
Thermal correction to Enthalpy 0.7953493896 Eh
Gibbs energy -2910.1647901656 Eh
Multiplicity (from alpha-beta) 4
<S^2> 3.753 (expected value: 3.750)

IR spectrum

Selected frequency :


Report data Creative Commons License
This HTML file Creative Commons License