GENERAL INFO
Title:
000110367
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89046
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 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:
-776.083682302
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.1897
-0.9730
-1.0223
1.4240
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-104.9451
-102.7059
-110.1839
0.6296
6.9982
1.4393
JOB
|
Energies
Energy
Value
Units
SCF Done:
-776.083681931
Eh
Zero-point correction
0.419917
Eh
Thermal correction to Energy
0.443259
Eh
Thermal correction to Enthalpy
0.444203
Eh
Thermal correction to Gibbs Free Energy
0.362847
Eh
Sum of electronic and zero-point Energies
-775.663765
Eh
Sum of electronic and thermal Energies
-775.640423
Eh
Sum of electronic and thermal Enthalpies
-775.639478
Eh
Sum of electronic and thermal Free Energies
-775.720834
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.2002
24.7475
30.5587
33.6817
56.1352
61.2512
64.0137
87.7638
93.2843
101.1784
106.1426
124.5033
130.8566
134.4920
147.9365
150.1367
152.2479
153.7092
182.7461
217.5372
232.0802
251.0497
274.0335
289.7482
322.0080
360.3470
406.9044
429.6713
487.0459
497.8421
548.7982
610.3107
720.4410
724.2322
735.8167
759.7128
797.3742
802.0823
847.8326
850.0838
888.4018
909.1824
925.3676
969.9819
985.2657
998.5833
1000.5550
1011.9092
1022.2460
1026.2563
1053.1007
1056.5850
1061.3161
1072.1353
1081.0959
1082.5072
1090.8047
1105.9904
1112.5459
1117.0892
1126.9420
1147.7159
1153.8699
1162.0669
1184.1084
1209.4028
1210.5016
1217.2472
1241.1114
1245.4228
1267.6528
1275.3501
1277.8503
1282.9546
1288.0837
1295.1610
1298.4823
1303.0662
1311.3854
1331.1968
1336.0267
1351.5758
1355.0331
1357.8258
1360.7007
1388.9758
1405.9380
1420.6755
1432.8925
1455.7684
1458.0025
1459.7753
1460.2434
1463.9206
1465.5025
1466.8791
1469.6658
1474.3994
1476.0450
1477.3897
1479.8667
1481.8250
1484.6452
1488.4168
1491.7410
2904.9083
2934.3275
2949.4138
2949.8293
2952.2528
2952.6889
2953.2844
2956.3494
2957.7391
2957.8693
2963.7195
2968.0039
2971.3714
2982.3547
2987.0941
2990.5417
2990.9107
2993.7414
3003.5192
3017.0882
3020.5416
3030.0586
3040.5861
3046.5947
3049.2003
3057.7205
3067.9688
3069.9682
3110.1790
3113.7081
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1880
-0.9455
1.0481
1.4240
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-104.9400
-102.7790
-110.1213
-0.4543
7.0239
-1.6290
Report data
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