GENERAL INFO

Title: tpssh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314883
Program: TURBOMOLE 7.3
Author: Vlaisavljevich, Bess
Formula: C12H30B3U
Calculation type: Geometry optimization Minimum
Method(s): U-DFT (tpssh, 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
U1 B15 2.526235
U1 B14 2.526113
U1 B16 2.526051
C2 C8 1.511380
C2 C3 1.419285
C2 C7 1.415241
C3 C9 1.511284
C3 C4 1.415052
C4 C10 1.511350
C4 C5 1.419435
C5 C11 1.511105
C5 C6 1.414803
C6 C12 1.511444
C6 C7 1.419188
C7 C13 1.511269
C8 H17 1.093180
C8 H18 1.092028
C8 H19 1.086791
C9 H32 1.096430
C9 H33 1.089359
C9 H34 1.087761
C10 H29 1.093245
C10 H30 1.092036
C10 H31 1.086774
C11 H26 1.096472
C11 H27 1.089218
C11 H28 1.087793
C12 H23 1.093010
C12 H24 1.092195
C12 H25 1.086861
C13 H20 1.096465
C13 H21 1.089285
C13 H22 1.087832
B14 H39 1.250069
B14 H41 1.249578
B14 H40 1.243269
B14 H42 1.193778
B15 H38 1.250064
B15 H35 1.249991
B15 H36 1.243152
B15 H37 1.193798
B16 H43 1.250086
B16 H46 1.249586
B16 H45 1.243126
B16 H44 1.193772

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x -3.565569 6.725816 3.160247
y -0.153207 0.168093 0.014885
z -0.296031 0.506231 0.210200
μ [Debye] 8.0504

Quadrupole moment

NUC ELEC TOTAL
xx 1227.641514 -1343.046453 -115.404940
yy 1329.590410 -1435.179812 -105.589402
zz 1329.548549 -1435.210186 -105.661637
xy -0.652082 0.615423 -0.036659
xz -7.549003 6.910514 -0.638489
yz 0.509927 -0.541903 -0.031976
1/3 trace -108.885326
Anisotropy 9.842311

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 76
Occupied orbitals beta 73
Secondary orbitals alpha 668
Secondary orbitals beta 671
Number of basis functions 744

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy tpssh -1026.994153106 Eh
Zero point vibrational energy 0.3854932 Eh
Thermal correction to Gibbs Free Energy 0.3291258528 Eh
Thermal correction to Energy 0.4067186856 Eh
Thermal correction to Enthalpy 0.4076632675 Eh
Gibbs energy -1026.6650272532 Eh
Multiplicity (from alpha-beta) 4
<S^2> 3.758 (expected value: 3.750)

IR spectrum

Selected frequency :


Report data Creative Commons License
This HTML file Creative Commons License