GENERAL INFO
Title:
/OPTFREQ CATALYST
Browse item:
https://iochem.udg.edu:8443/browse/handle/100/1063
Program:
Gaussian 09 AM64L-G09RevD.01
Author:
Artigas, Albert
Formula:
C 16 H 20 P 2 Rh 1
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:
1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1414.66453140
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7346
-0.0011
0.0004
0.7346
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-110.4384
-105.6517
-120.5432
0.0062
0.0039
3.3763
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1414.66453140
Eh
Zero-point correction
0.315866
Eh
Thermal correction to Energy
0.336303
Eh
Thermal correction to Enthalpy
0.337248
Eh
Thermal correction to Gibbs Free Energy
0.268076
Eh
Sum of electronic and zero-point Energies
-1414.348666
Eh
Sum of electronic and thermal Energies
-1414.328228
Eh
Sum of electronic and thermal Enthalpies
-1414.327284
Eh
Sum of electronic and thermal Free Energies
-1414.396455
Eh
IR spectrum
Selected frequency:
.... select ....
Base
40.9283
56.3576
73.2662
96.0474
110.8150
133.7106
157.6388
159.9977
178.7830
183.8169
195.4592
202.0988
212.0359
217.9993
236.3883
239.8157
243.8431
255.8026
275.2495
283.6987
296.0793
331.1350
365.2959
388.0021
394.0537
423.0233
469.2642
495.4417
498.2432
554.1655
570.8906
628.3915
666.2557
669.4576
694.3888
712.4307
719.3062
722.6628
753.5164
764.4772
776.1278
779.1745
793.5003
832.0932
843.3642
868.0276
869.8610
895.7691
902.8264
906.2105
932.2814
952.9077
957.9763
981.6598
984.7739
1019.5406
1023.6990
1023.8873
1064.1804
1064.4441
1093.0881
1116.7498
1149.8695
1160.1398
1195.5600
1195.7469
1267.0801
1285.6609
1294.6065
1297.6545
1301.2214
1311.7302
1311.9173
1331.1803
1333.5357
1417.1690
1417.4817
1429.6686
1429.8200
1431.7319
1432.0334
1444.9401
1445.1919
1456.7955
1459.3700
1491.9520
1512.5120
1605.4075
1613.8409
1634.5301
1635.3772
3041.2843
3041.3059
3046.4838
3046.5365
3133.3408
3133.4690
3140.5437
3140.5984
3154.8873
3154.9922
3176.1977
3176.2670
3185.7893
3187.0587
3195.7916
3196.6166
3207.9315
3208.0979
3217.8146
3217.9048
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7346
-0.0011
0.0004
0.7346
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-110.4384
-105.6517
-120.5432
0.0062
0.0039
3.3763
Report data
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