GENERAL INFO
Title:
/Ni/BS1/NHC A4
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/68949
Program:
Gaussian 09 ES64L-G09RevD.01
Author:
Jover Modrego, Jesús
Formula:
C17H18N2Ni
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222
JOB
|
Energies
Energy
Value
Units
SCF Done:
-939.102418529
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.6571
-5.9840
-1.4253
9.0640
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-107.5866
-121.9907
-111.1750
10.4145
5.7343
0.2317
JOB
|
Energies
Energy
Value
Units
SCF Done:
-939.102418529
Eh
Zero-point correction
0.309998
Eh
Thermal correction to Energy
0.329717
Eh
Thermal correction to Enthalpy
0.330661
Eh
Thermal correction to Gibbs Free Energy
0.258439
Eh
Sum of electronic and zero-point Energies
-938.792420
Eh
Sum of electronic and thermal Energies
-938.772701
Eh
Sum of electronic and thermal Enthalpies
-938.771757
Eh
Sum of electronic and thermal Free Energies
-938.843980
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.9667
29.3067
33.6132
36.5871
49.3748
63.3453
110.8389
113.5631
123.6543
133.1865
164.3308
179.9589
184.5105
208.0912
231.1855
250.6920
266.0398
316.3930
336.2278
361.4358
400.2347
405.7992
457.2529
477.4283
487.0563
620.3288
626.2405
627.1878
628.0195
671.6451
676.6696
677.3625
706.5735
707.5155
727.7009
735.6184
740.4021
759.7142
814.8418
847.3760
853.3313
897.3346
904.7148
959.3413
960.2681
980.8442
991.0281
1004.1965
1008.1598
1034.5168
1043.2173
1046.6640
1051.5759
1076.7399
1090.9274
1096.1112
1105.0252
1106.0077
1110.2449
1146.6206
1166.9610
1171.0563
1193.1212
1194.7615
1213.9134
1219.8880
1247.6744
1310.6852
1316.4541
1354.4237
1365.0456
1378.4575
1390.4209
1413.1143
1453.4430
1464.7438
1467.8588
1486.3825
1507.1838
1508.4325
1511.6705
1514.0742
1523.0341
1524.2140
1529.0165
1617.1164
1618.1309
1620.8609
1624.3531
1629.7166
3068.2635
3068.7681
3077.7493
3139.1022
3150.3096
3160.8765
3163.7326
3165.6931
3167.4991
3171.1539
3179.5430
3181.5594
3185.5356
3188.3807
3197.2361
3199.2583
3291.5261
3310.9252
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.6571
-5.9840
-1.4253
9.0641
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-107.5866
-121.9907
-111.1750
10.4145
5.7343
0.2317
Report data
This HTML file