GENERAL INFO
Title:
000109439
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85414
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 H 32 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:
-892.359823556
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2178
0.1561
-0.2089
0.3398
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-126.5254
-124.6633
-129.9814
3.4499
7.4700
-2.5548
JOB
|
Energies
Energy
Value
Units
SCF Done:
-892.359814858
Eh
Zero-point correction
0.467816
Eh
Thermal correction to Energy
0.493098
Eh
Thermal correction to Enthalpy
0.494042
Eh
Thermal correction to Gibbs Free Energy
0.406687
Eh
Sum of electronic and zero-point Energies
-891.891998
Eh
Sum of electronic and thermal Energies
-891.866717
Eh
Sum of electronic and thermal Enthalpies
-891.865772
Eh
Sum of electronic and thermal Free Energies
-891.953128
Eh
IR spectrum
Selected frequency:
.... select ....
Base
7.7052
15.0210
20.7923
35.8994
37.5473
46.7127
50.8180
71.7269
77.3548
89.0463
103.8858
108.1914
122.3603
135.7081
141.9554
178.7898
187.0128
199.1689
206.7948
216.2940
229.4706
258.4730
273.5695
283.7080
303.9228
315.6633
359.5971
383.8080
401.6454
418.4912
452.6789
475.7658
498.6471
509.4036
528.6013
554.9993
656.0955
720.2191
728.0003
735.1693
747.5128
767.7057
784.7899
799.2369
810.2278
848.2101
851.8624
874.6584
882.7960
889.2729
902.3667
934.4380
939.5450
945.6783
975.2449
984.0263
993.4557
1005.9318
1016.1882
1022.4098
1038.0676
1045.1584
1052.5799
1061.2495
1067.0721
1079.6385
1084.6357
1099.3359
1106.8200
1110.8750
1114.6290
1118.9831
1147.1277
1162.2457
1172.9276
1182.9140
1192.0241
1195.8779
1209.7994
1227.0904
1251.2879
1254.3791
1261.9554
1266.6884
1270.4277
1280.0991
1283.5711
1291.1989
1293.9111
1295.8712
1297.4409
1306.1175
1321.7923
1327.2813
1329.0546
1342.0529
1346.4091
1349.0619
1352.5621
1355.9587
1363.2824
1363.7396
1379.1776
1394.5411
1446.2219
1448.2531
1449.5609
1454.4951
1455.7902
1460.7529
1461.7358
1462.4229
1462.7019
1470.1484
1472.0856
1473.3718
1480.4362
1486.6936
1487.5402
1690.3845
2277.6834
2938.4563
2949.3270
2950.3490
2950.5733
2957.7362
2959.8009
2963.3302
2965.6082
2975.2473
2976.7447
2981.9417
2983.3976
2984.9622
2985.8018
2994.6454
2996.4501
3002.7853
3006.5012
3007.0882
3012.1232
3018.6195
3029.7258
3040.0928
3041.7239
3049.5073
3054.1474
3055.8093
3068.7136
3070.9849
3080.5443
3088.2888
3103.2112
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2191
0.1614
-0.2035
0.3398
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-126.2774
-124.5543
-130.2577
3.1825
7.5091
-2.4640
Report data
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