GENERAL INFO
Title:
000066532
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39357
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 16 O 2
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
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
JOB
|
Energies
Energy
Value
Units
SCF Done:
-844.879282558
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.1422
0.3156
0.0001
1.1850
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-86.0891
-127.1791
-119.9641
-6.0016
-0.0012
-0.0022
JOB
|
Energies
Energy
Value
Units
SCF Done:
-844.879301088
Eh
Zero-point correction
0.286680
Eh
Thermal correction to Energy
0.303922
Eh
Thermal correction to Enthalpy
0.304866
Eh
Thermal correction to Gibbs Free Energy
0.242011
Eh
Sum of electronic and zero-point Energies
-844.592622
Eh
Sum of electronic and thermal Energies
-844.575379
Eh
Sum of electronic and thermal Enthalpies
-844.574435
Eh
Sum of electronic and thermal Free Energies
-844.637290
Eh
IR spectrum
Selected frequency:
.... select ....
Base
30.1364
41.8610
71.8204
118.7407
122.8649
148.2179
165.1744
191.1467
224.7347
230.8462
231.3151
246.6833
287.7260
300.8310
331.3750
339.5278
370.6188
385.5589
395.8041
406.8065
429.2430
440.9898
458.8159
460.4298
471.8951
551.1917
579.9336
630.0558
644.4518
679.6223
680.8803
694.6282
726.0040
741.1494
790.0264
807.7532
841.6266
858.7240
885.9363
918.6954
919.8933
932.4631
936.5935
942.9454
962.4091
970.3329
998.2389
1005.0333
1016.1163
1020.1655
1024.9620
1033.6770
1077.0944
1090.3981
1119.2858
1166.7032
1173.8305
1182.0119
1203.4937
1214.1375
1229.0333
1259.1017
1274.3022
1297.1642
1311.9673
1376.7379
1377.4430
1379.9761
1396.7221
1406.4581
1416.8587
1441.1191
1458.9595
1463.6441
1465.3559
1468.7972
1476.4410
1486.3318
1487.5844
1497.0590
1531.7076
1545.3420
1565.3524
1597.2473
1603.7279
1620.9411
2974.3873
2975.6233
2980.9021
3070.1026
3072.4554
3072.8883
3079.7498
3080.7669
3081.4608
3136.5047
3137.4993
3151.2090
3161.3123
3162.0585
3170.1850
3171.6675
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.1464
-0.2998
0.0000
1.1850
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-86.6710
-127.0210
-119.9646
6.6446
0.0005
0.0002
Report data
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