GENERAL INFO
Title:
000066437
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39436
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 H 26 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:
-888.886262275
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.9783
-0.3084
-1.2944
1.6516
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-119.0827
-120.8759
-128.9842
-13.4788
-6.4651
-1.5632
JOB
|
Energies
Energy
Value
Units
SCF Done:
-888.886268269
Eh
Zero-point correction
0.406958
Eh
Thermal correction to Energy
0.426548
Eh
Thermal correction to Enthalpy
0.427492
Eh
Thermal correction to Gibbs Free Energy
0.360978
Eh
Sum of electronic and zero-point Energies
-888.479311
Eh
Sum of electronic and thermal Energies
-888.459721
Eh
Sum of electronic and thermal Enthalpies
-888.458776
Eh
Sum of electronic and thermal Free Energies
-888.525290
Eh
IR spectrum
Selected frequency:
.... select ....
Base
36.2698
48.5092
101.1882
116.6007
119.0511
137.4835
148.9366
172.5521
202.7419
215.6908
222.9595
233.2018
250.5151
257.8019
277.3696
285.0332
300.6946
328.2696
340.0393
347.2281
359.8231
372.0952
403.8289
432.4392
451.4071
471.5685
483.1790
503.0488
507.9116
537.8986
546.0983
574.3811
592.6260
598.7498
639.1531
673.5895
715.3110
734.2998
765.4938
796.1453
817.8899
828.5289
836.9904
851.3870
856.6498
890.8871
919.0081
920.5578
940.1309
957.2306
977.4487
984.9588
1004.3823
1013.8601
1021.6354
1030.5533
1037.3399
1042.4151
1054.4786
1069.2918
1078.7589
1093.5001
1117.5231
1129.3576
1138.9863
1151.6247
1164.1703
1170.9189
1178.4310
1186.8114
1195.0809
1216.5444
1220.0899
1230.4367
1236.4251
1244.2729
1252.6737
1256.8231
1262.8558
1266.6881
1285.4960
1288.4291
1303.7738
1314.2610
1317.5582
1327.5314
1333.1138
1333.8939
1344.4059
1352.6541
1373.3577
1377.6213
1382.6151
1398.3603
1400.0005
1423.4350
1458.0890
1459.3501
1465.9221
1468.2347
1471.8098
1472.1306
1478.1717
1484.5814
1487.8611
1489.9744
1494.8234
1593.5460
1615.5893
2897.3229
2904.2003
2925.2072
2946.4345
2955.8979
2959.1235
2971.1236
2972.6894
2982.4093
2991.0201
2996.6137
3004.6678
3009.1647
3027.4111
3031.8689
3039.4309
3042.4299
3044.6809
3068.1414
3085.0721
3095.1779
3108.0592
3114.5363
3157.6129
3570.9888
3587.1042
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.9792
0.3186
-1.2914
1.6517
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-119.5198
-120.5944
-128.9762
-13.4382
6.3528
1.5513
Report data
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