GENERAL INFO
Title:
000111551
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88431
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 30 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:
-928.284539480
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.1672
-0.7586
2.7339
3.5703
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-149.6194
-124.7237
-136.0799
-7.8593
1.0608
0.3433
JOB
|
Energies
Energy
Value
Units
SCF Done:
-928.284515988
Eh
Zero-point correction
0.440650
Eh
Thermal correction to Energy
0.464783
Eh
Thermal correction to Enthalpy
0.465727
Eh
Thermal correction to Gibbs Free Energy
0.382088
Eh
Sum of electronic and zero-point Energies
-927.843866
Eh
Sum of electronic and thermal Energies
-927.819733
Eh
Sum of electronic and thermal Enthalpies
-927.818789
Eh
Sum of electronic and thermal Free Energies
-927.902428
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-14.7585
-8.3438
11.7460
21.4113
25.2439
34.3522
42.7405
52.9546
62.8440
74.5856
90.6117
93.0690
112.8681
123.5901
136.0859
138.3296
143.5484
168.8162
191.2145
201.0698
214.4683
248.5883
259.3002
279.3810
318.9280
335.1631
341.8368
372.3792
407.7902
415.8997
457.2585
467.5469
496.2355
500.9175
517.7885
588.4898
613.6940
640.2183
719.7499
726.3208
735.1994
750.7468
757.7670
779.5825
783.0758
815.4060
817.5698
856.7709
881.8060
882.4443
902.7779
924.4767
954.9286
975.7952
986.8663
989.8315
993.4625
1000.5308
1006.5210
1023.0113
1031.9897
1055.7418
1058.5098
1062.5709
1069.5277
1075.0448
1079.7727
1081.8435
1093.9407
1099.7764
1110.5179
1115.5156
1138.5640
1150.8053
1185.0993
1195.6689
1202.7162
1205.8990
1232.6260
1235.7924
1240.4443
1248.6640
1260.0535
1270.0190
1273.6179
1278.1630
1286.4671
1290.5684
1291.8914
1293.6843
1298.4983
1304.2880
1306.6449
1320.5793
1330.4435
1338.0640
1347.2056
1349.8721
1356.5420
1372.0259
1384.0979
1435.7685
1446.2170
1456.5544
1458.8997
1459.7152
1460.2863
1462.1944
1463.0643
1468.0438
1476.4684
1477.2988
1483.3550
1486.4890
1669.4158
1684.1072
1684.5643
2944.6920
2949.3330
2950.7148
2959.0129
2965.6959
2965.9584
2967.0636
2971.4053
2975.7734
2985.2440
2985.3076
2994.4445
2994.9684
3005.6634
3007.0388
3021.9746
3026.2914
3030.6978
3041.5487
3043.1076
3060.9426
3063.9012
3067.5518
3073.4687
3074.5986
3077.1497
3079.0671
3082.7773
3085.2718
3510.4183
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.2091
0.5723
-2.7458
3.5703
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-150.7305
-124.0016
-136.2047
6.6045
-1.4826
0.0932
Report data
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