GENERAL INFO
Title:
000113205
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87709
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 H 14 O 3
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:
-956.873103011
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.0604
0.9105
-1.5343
2.7255
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-98.0407
-113.1385
-130.4487
8.0645
-1.5524
-1.0189
JOB
|
Energies
Energy
Value
Units
SCF Done:
-956.873084072
Eh
Zero-point correction
0.273803
Eh
Thermal correction to Energy
0.292093
Eh
Thermal correction to Enthalpy
0.293038
Eh
Thermal correction to Gibbs Free Energy
0.225805
Eh
Sum of electronic and zero-point Energies
-956.599281
Eh
Sum of electronic and thermal Energies
-956.580991
Eh
Sum of electronic and thermal Enthalpies
-956.580047
Eh
Sum of electronic and thermal Free Energies
-956.647279
Eh
IR spectrum
Selected frequency:
.... select ....
Base
26.7536
29.9305
47.7914
51.3370
61.8303
114.7918
125.6813
147.0553
168.3153
181.4489
199.0386
216.9080
267.9076
297.7705
314.8550
324.6890
377.2689
402.8242
416.3300
425.7944
439.6535
474.0186
511.2491
528.4456
539.5949
563.7352
579.6854
596.0392
613.9414
646.8828
653.8888
660.2685
690.5192
697.0346
727.2543
758.2309
764.6525
789.3129
813.0458
829.9802
845.9653
861.8303
872.9419
893.8126
951.9899
965.0254
967.5629
971.8239
981.4465
991.0724
993.5887
1001.2021
1007.3284
1023.7558
1025.4110
1028.1946
1056.7323
1084.8267
1129.9184
1150.5135
1173.6749
1173.9837
1179.8037
1194.2471
1230.8375
1242.4334
1248.5040
1278.0346
1314.9899
1345.5284
1370.4501
1390.8059
1405.4971
1414.7755
1434.1031
1438.2088
1448.0967
1454.6355
1465.2000
1478.2798
1507.8320
1552.6274
1586.9592
1589.3320
1604.3551
1612.3703
1633.8141
1664.4691
2985.6544
3071.9261
3125.2936
3126.7071
3129.8142
3135.6923
3141.2752
3142.8867
3155.4214
3158.4816
3167.5377
3171.3248
3175.7229
3183.3270
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.0771
-0.8953
-1.5206
2.7254
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-98.2125
-112.6082
-130.1973
8.3470
0.8984
0.7305
Report data
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