GENERAL INFO
Title:
c5ab-cmda-pre
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/320666
Program:
Gaussian 16 ES64L-G16RevB.01
Author:
Cambeiro, Xacobe
Formula:
C14H17ClNO5Rh
Calculation type:
Geometry optimization Minimum
Method(s):
RwB97XD - Grimme-D2
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(calculation did not converge)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Frozen section
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1545.11692621
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
10.9126
-4.0710
-2.8508
11.9910
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-125.0761
-146.1572
-138.0614
12.9505
10.5576
-1.3043
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1545.11692621
Eh
Zero-point correction
0.297632
Eh
Thermal correction to Energy
0.320643
Eh
Thermal correction to Enthalpy
0.321587
Eh
Thermal correction to Gibbs Free Energy
0.242600
Eh
Sum of electronic and zero-point Energies
-1544.819294
Eh
Sum of electronic and thermal Energies
-1544.796283
Eh
Sum of electronic and thermal Enthalpies
-1544.795339
Eh
Sum of electronic and thermal Free Energies
-1544.874326
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-103.0238
19.7095
40.4212
51.3046
56.4813
64.0063
72.1502
79.3682
84.6007
95.6574
107.7922
112.7555
126.1413
134.1384
139.1194
144.9517
173.7781
189.6021
197.7496
236.5868
247.0904
274.7790
292.7352
298.5647
359.2390
372.2757
375.0070
397.4911
429.4019
455.5764
488.9228
526.4103
591.1546
598.3372
618.8953
622.5919
650.2890
684.8777
705.0106
749.3973
778.4577
811.4720
822.9221
839.4609
845.2143
872.0340
882.5679
893.4399
913.6924
942.7036
950.4430
962.3526
974.3984
994.9167
1017.4153
1028.5425
1037.2644
1047.7109
1056.8554
1065.3345
1072.9100
1082.8534
1086.5369
1106.1019
1140.3747
1149.7526
1169.2405
1180.4535
1190.3417
1239.3768
1292.7078
1298.1136
1326.6537
1376.3503
1388.2278
1394.3303
1412.8397
1419.6789
1453.3325
1467.2990
1472.6585
1474.4034
1481.0461
1484.7093
1494.6135
1500.2885
1505.1858
1507.4535
1512.8666
1517.8720
1534.0458
1571.7369
1654.6766
1810.2404
1860.3738
3063.9506
3067.8632
3082.5687
3134.1408
3143.6557
3166.9803
3197.9306
3213.5896
3220.2543
3290.5385
3293.2060
3295.6902
3302.2676
3309.1198
3314.1364
3318.2732
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
10.9126
-4.0710
-2.8508
11.9910
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-125.0761
-146.1572
-138.0614
12.9505
10.5576
-1.3043
Report data
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