GENERAL INFO
Title:
000066442
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39628
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 25 H 28 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:
-1193.57014181
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.5767
-1.2397
-1.9042
2.7657
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-156.5090
-171.0824
-155.3248
-14.8247
5.2922
1.1293
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1193.56995057
Eh
Zero-point correction
0.468681
Eh
Thermal correction to Energy
0.493194
Eh
Thermal correction to Enthalpy
0.494138
Eh
Thermal correction to Gibbs Free Energy
0.412629
Eh
Sum of electronic and zero-point Energies
-1193.101269
Eh
Sum of electronic and thermal Energies
-1193.076757
Eh
Sum of electronic and thermal Enthalpies
-1193.075813
Eh
Sum of electronic and thermal Free Energies
-1193.157321
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.9687
16.2783
38.1855
44.9200
57.6911
62.8034
80.1119
96.9650
102.3642
136.4804
158.8560
181.4682
191.4234
219.7260
228.7720
250.7065
259.4970
262.4577
283.9124
290.0271
302.0636
321.3483
337.5918
361.4233
388.3398
402.4663
403.1366
422.2067
426.5710
436.7963
439.0629
465.0413
480.6008
510.5083
529.9701
543.8703
559.6284
575.4431
614.1810
630.1812
639.2823
663.2185
671.2948
676.5998
698.6145
700.2488
715.3025
727.1798
761.5753
793.4885
797.4093
805.2261
829.6850
834.2100
847.3176
864.4050
866.2164
886.0039
900.7515
905.7593
922.3161
935.4476
953.0889
955.3016
962.8687
966.7606
984.2670
990.3212
996.3799
1000.2623
1003.9732
1008.3232
1008.9610
1017.5836
1038.6606
1043.9813
1059.4960
1070.3641
1073.6398
1085.4968
1103.6994
1107.7358
1116.1139
1128.3331
1140.4385
1154.8928
1163.2684
1174.1321
1176.3254
1180.6932
1183.7504
1196.0087
1213.3738
1217.2435
1232.0839
1236.2585
1238.0338
1248.6745
1257.0919
1260.8351
1271.6382
1280.4504
1289.2117
1296.8559
1302.2696
1314.0311
1321.5287
1327.1224
1338.1078
1345.0666
1349.0084
1359.6336
1364.5960
1374.8490
1376.2806
1389.6849
1390.2208
1411.0737
1437.9790
1457.0341
1461.3492
1464.4472
1470.6039
1471.2829
1475.9997
1481.4793
1483.5883
1487.8674
1492.3903
1582.6535
1586.7518
1604.6866
1610.9206
1622.8732
2926.0836
2943.8318
2944.2351
2955.9581
2967.7422
2979.4447
2980.4485
2983.7133
2996.6578
3007.0006
3012.1011
3020.2607
3021.8088
3035.3327
3036.2818
3050.3453
3072.7663
3079.7758
3085.1752
3130.8217
3137.1219
3143.6258
3156.0805
3166.0754
3168.2993
3182.7286
3187.7062
3549.1068
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.5456
-1.6027
-1.6421
2.7666
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-156.7036
-156.0089
-169.4010
-9.0026
13.0741
4.3553
Report data
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