GENERAL INFO
Title:
000057809
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35732
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 18 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:
-844.999850576
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.8961
-1.4391
1.7087
2.9302
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-102.9473
-114.5833
-111.4127
8.2798
3.1448
-1.0850
JOB
|
Energies
Energy
Value
Units
SCF Done:
-844.999860362
Eh
Zero-point correction
0.295523
Eh
Thermal correction to Energy
0.315851
Eh
Thermal correction to Enthalpy
0.316795
Eh
Thermal correction to Gibbs Free Energy
0.242403
Eh
Sum of electronic and zero-point Energies
-844.704337
Eh
Sum of electronic and thermal Energies
-844.684009
Eh
Sum of electronic and thermal Enthalpies
-844.683065
Eh
Sum of electronic and thermal Free Energies
-844.757457
Eh
IR spectrum
Selected frequency:
.... select ....
Base
10.4266
20.5133
35.9570
39.6465
50.7670
56.7485
69.7564
77.4089
107.8367
116.7187
145.2524
153.6665
162.4995
225.2241
229.0122
256.7516
284.8265
297.0463
352.0248
359.4897
368.4676
409.8996
428.0379
435.7614
516.8699
533.5943
540.1961
557.7891
564.6965
592.8645
611.6102
620.0432
675.7398
686.0052
736.6399
743.1996
801.5348
878.8862
890.6976
899.6909
904.9160
916.3519
928.5755
938.7314
941.5289
943.6966
949.5147
951.8215
961.8210
970.5744
987.9565
998.7713
1011.1226
1014.2667
1042.9596
1090.8388
1103.6435
1122.7946
1144.2792
1169.9329
1197.3796
1210.3515
1214.8114
1245.3415
1258.7685
1278.5657
1282.9145
1287.9196
1291.1005
1300.0679
1335.5072
1347.4435
1384.5882
1420.3985
1423.2253
1427.9548
1432.3197
1449.9326
1455.3271
1463.7171
1478.4270
1585.1109
1608.3439
1641.0579
1656.7396
1658.0820
1664.8211
2949.0558
2975.6474
2980.7373
3013.8982
3050.5400
3073.7417
3085.7439
3087.1362
3092.2685
3102.1764
3117.1686
3120.4999
3140.8065
3164.9495
3194.5974
3198.5142
3202.9105
3531.1510
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.0996
1.2696
-1.6017
2.9301
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.4754
-112.0268
-111.6680
-9.3769
-3.6804
-0.7766
Report data
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