GENERAL INFO
Title:
000108243
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86118
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 26 O 1
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:
-699.559958014
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.3043
2.4699
-1.1673
3.0273
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-109.7342
-107.2130
-105.8778
10.7370
-4.3352
1.9554
JOB
|
Energies
Energy
Value
Units
SCF Done:
-699.559948519
Eh
Zero-point correction
0.381001
Eh
Thermal correction to Energy
0.399468
Eh
Thermal correction to Enthalpy
0.400412
Eh
Thermal correction to Gibbs Free Energy
0.336692
Eh
Sum of electronic and zero-point Energies
-699.178947
Eh
Sum of electronic and thermal Energies
-699.160481
Eh
Sum of electronic and thermal Enthalpies
-699.159536
Eh
Sum of electronic and thermal Free Energies
-699.223257
Eh
IR spectrum
Selected frequency:
.... select ....
Base
51.0716
61.1451
73.3095
101.7336
130.5402
141.5847
157.3629
182.5303
204.5706
214.3694
235.3560
238.5806
252.3872
256.8911
262.1552
298.9374
304.8823
319.9118
345.7788
352.4198
381.8899
395.2527
408.2482
436.8811
448.5826
473.7271
499.8806
532.1148
554.7638
588.2530
606.6767
620.4903
646.0702
744.4237
783.0324
827.8742
834.3724
869.9279
888.3952
903.1109
907.8031
923.2692
929.1386
941.1042
954.7422
966.2078
990.1518
1003.8150
1007.6218
1022.7966
1046.5623
1058.8637
1067.8053
1080.9301
1093.1699
1097.0578
1125.8028
1137.1754
1153.9673
1177.9868
1197.2561
1203.7425
1209.2101
1217.4359
1231.6444
1260.6169
1269.8987
1275.1324
1281.9164
1322.5117
1333.2114
1338.2367
1341.7646
1348.6914
1363.3444
1369.9703
1372.4569
1383.0944
1392.2928
1392.8515
1446.9479
1451.1533
1452.9641
1456.6947
1458.1779
1462.3931
1463.8949
1472.6500
1473.8647
1476.1382
1479.1263
1480.8609
1487.4615
1490.7780
1495.1441
1610.4196
1680.7495
2937.9659
2950.3126
2962.2236
2965.8904
2967.2835
2971.2555
2972.8707
2977.1053
2979.8097
2980.0535
2990.2910
2994.7204
2995.5677
3003.7295
3021.8687
3041.9066
3058.1169
3063.3137
3065.7037
3070.2126
3071.0064
3076.0729
3076.8163
3082.0794
3083.6247
3120.2690
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.2921
-2.4837
1.1517
3.0273
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-109.6472
-107.4981
-105.8931
-10.8336
4.2664
2.0592
Report data
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