GENERAL INFO
Title:
/Rh/1a 1a
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/27387
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Armengol i Relats, Helena
Formula:
C18H20
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
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447
JOB
|
Energies
Energy
Value
Units
SCF Done:
-697.981886190
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6115
0.4520
-0.3284
0.8283
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-102.0740
-96.7609
-105.1672
-1.0157
-0.9015
3.7009
JOB
|
Energies
Energy
Value
Units
SCF Done:
-697.981886190
Eh
Zero-point correction
0.326004
Eh
Thermal correction to Energy
0.343403
Eh
Thermal correction to Enthalpy
0.344347
Eh
Thermal correction to Gibbs Free Energy
0.279947
Eh
Sum of electronic and zero-point Energies
-697.655882
Eh
Sum of electronic and thermal Energies
-697.638484
Eh
Sum of electronic and thermal Enthalpies
-697.637539
Eh
Sum of electronic and thermal Free Energies
-697.701940
Eh
IR spectrum
Selected frequency:
.... select ....
Base
28.1924
35.8151
44.6887
84.9275
88.9156
122.6704
139.6019
150.8009
181.4494
201.3333
221.9254
238.7835
260.6782
278.6174
290.2473
325.7168
351.0083
394.3126
417.3766
418.2814
442.7695
486.7772
502.8862
536.0601
561.8511
578.8663
624.1373
631.4023
645.5714
704.3937
715.9068
772.5473
814.7826
833.5983
855.9457
870.3408
880.2404
890.3977
893.1237
930.1822
934.6788
951.6572
978.2877
999.0568
1008.7065
1010.0117
1013.1536
1016.3334
1051.6306
1057.0248
1061.7276
1064.9840
1070.8696
1091.7157
1110.2874
1123.7792
1172.6969
1185.2502
1198.6761
1205.7687
1211.9366
1242.3739
1274.0836
1335.3576
1351.9496
1355.7292
1356.9405
1366.5437
1395.3997
1399.7646
1412.2047
1415.4283
1421.5271
1428.7187
1472.4930
1474.9526
1476.5499
1483.3097
1486.5106
1487.5958
1491.0842
1536.5892
1616.3706
1625.8781
1654.2152
1691.9016
1701.9055
1711.8086
3022.1014
3027.3809
3028.7249
3063.5055
3073.3305
3078.9465
3081.1756
3122.7162
3122.9899
3124.1232
3135.0330
3135.1522
3140.3948
3161.4331
3176.1938
3182.2898
3187.2387
3192.5751
3202.3384
3209.0954
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6115
0.4520
-0.3284
0.8283
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-102.0740
-96.7608
-105.1672
-1.0157
-0.9016
3.7009
Report data
This HTML file