GENERAL INFO
Title:
000113404
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87628
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 21 H 18 O 1
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:
-885.090253393
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7963
0.1364
-3.3138
3.4108
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.4302
-123.8248
-130.4625
-6.1855
-0.2477
3.9634
JOB
|
Energies
Energy
Value
Units
SCF Done:
-885.090269771
Eh
Zero-point correction
0.323466
Eh
Thermal correction to Energy
0.341630
Eh
Thermal correction to Enthalpy
0.342574
Eh
Thermal correction to Gibbs Free Energy
0.276592
Eh
Sum of electronic and zero-point Energies
-884.766804
Eh
Sum of electronic and thermal Energies
-884.748640
Eh
Sum of electronic and thermal Enthalpies
-884.747696
Eh
Sum of electronic and thermal Free Energies
-884.813678
Eh
IR spectrum
Selected frequency:
.... select ....
Base
27.1273
33.9298
48.2284
88.4711
100.4732
137.6132
139.9901
147.4014
157.8569
181.3460
185.2449
237.3275
255.2093
264.2772
292.4454
330.9004
377.5707
397.8278
438.6438
471.4713
489.2006
495.1337
501.2425
520.0351
524.3050
540.9200
554.3615
606.0287
613.4618
646.5757
658.3477
679.1014
711.0695
744.5996
760.6907
783.6614
789.2678
793.7281
821.5170
832.8479
841.1460
851.3345
877.7360
884.5167
917.9096
928.7040
933.1011
963.6804
964.4637
971.5499
988.5413
994.2410
1018.7268
1022.7734
1026.7532
1033.3791
1049.4400
1064.0438
1095.1002
1127.3107
1149.7832
1166.1138
1175.6971
1178.7805
1181.7913
1197.9302
1204.6304
1224.7137
1235.7666
1259.0580
1265.0046
1279.8215
1284.8193
1292.8139
1318.2082
1366.7169
1387.1746
1396.5035
1400.7831
1404.2715
1411.0171
1438.3287
1451.2583
1453.7705
1461.0525
1467.8120
1471.1239
1479.1938
1481.4525
1514.3942
1526.2384
1580.2941
1585.6724
1592.5363
1606.2233
1629.4066
2963.2536
2971.7081
2996.7082
3001.4149
3032.3714
3045.9948
3062.5399
3077.4037
3086.1115
3121.1890
3124.9205
3125.5385
3135.0712
3145.0483
3153.8744
3155.2746
3163.6830
3168.9837
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.7718
3.2317
-0.7723
3.4112
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-104.5550
-129.0046
-126.3470
-1.0403
-4.1313
4.6488
Report data
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