GENERAL INFO
Title:
000107497
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/84993
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 22 H 34 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:
-1082.99225200
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.3569
0.2123
-3.3780
4.1244
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-192.9383
-146.0755
-157.4454
-5.4472
1.0299
-0.8998
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1082.99229065
Eh
Zero-point correction
0.517159
Eh
Thermal correction to Energy
0.541345
Eh
Thermal correction to Enthalpy
0.542289
Eh
Thermal correction to Gibbs Free Energy
0.464794
Eh
Sum of electronic and zero-point Energies
-1082.475131
Eh
Sum of electronic and thermal Energies
-1082.450946
Eh
Sum of electronic and thermal Enthalpies
-1082.450002
Eh
Sum of electronic and thermal Free Energies
-1082.527497
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-19.3673
25.3138
36.3092
53.7036
63.7062
75.0122
94.1446
107.9776
129.0380
139.8144
160.2434
169.3431
182.4304
190.1066
203.2692
207.1379
230.5054
246.9318
259.9178
269.6476
281.1184
289.0418
311.0861
329.4615
342.8889
363.7853
366.0971
380.2785
406.4559
424.7622
432.8693
445.7046
461.3109
473.4326
490.6649
512.1605
535.6001
544.8848
552.8374
559.2987
569.8196
576.9215
623.9666
656.5969
668.1241
726.0300
736.2800
793.0823
804.2457
816.9080
821.2575
829.0711
849.6938
851.9604
869.0437
893.7447
902.0960
923.6036
935.4847
936.7114
953.6005
961.2532
968.6230
988.3000
995.2417
999.9831
1003.9234
1009.8138
1020.5347
1027.9097
1033.8488
1040.6810
1041.7944
1061.3383
1070.7624
1076.5521
1091.7835
1098.7486
1103.7237
1123.1630
1130.6381
1133.2091
1140.9907
1156.8461
1164.9888
1182.9932
1196.9829
1202.2491
1204.9603
1212.9564
1215.1374
1222.0560
1229.7081
1243.4977
1245.1633
1256.2339
1257.4550
1271.0181
1274.5751
1280.8314
1293.4823
1298.3698
1303.2178
1318.9894
1321.8438
1329.4930
1330.5269
1332.7897
1335.3737
1340.3412
1341.2473
1348.0744
1352.0853
1359.1990
1366.5215
1382.1410
1394.1943
1397.5747
1399.2829
1438.5811
1448.3841
1453.1259
1455.6428
1460.1912
1463.1700
1467.0232
1470.1961
1472.4106
1478.2560
1480.1338
1484.1569
1488.2551
1491.6130
1494.0046
1497.7496
1629.8363
1646.0648
2903.8276
2934.3609
2948.9446
2950.4954
2954.7793
2964.8130
2967.6878
2970.6910
2973.6356
2981.1128
2982.9181
2987.0259
2991.3724
2994.1945
2996.0998
3007.0536
3007.8774
3018.5500
3019.7125
3022.1010
3028.9369
3037.0094
3053.7503
3054.8584
3061.8576
3067.6594
3069.4619
3082.2396
3083.3663
3084.0647
3089.1620
3090.0888
3095.5237
3140.9632
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.3608
0.0993
3.3801
4.1241
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-192.9329
-146.4418
-157.2449
5.8761
-1.4443
-1.6850
Report data
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