GENERAL INFO
Title:
000109183
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85521
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 30 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:
-700.957064799
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.1192
0.2528
-2.4418
2.4578
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-103.7081
-100.1306
-101.3559
-1.1637
-12.8212
-1.3940
JOB
|
Energies
Energy
Value
Units
SCF Done:
-700.957059882
Eh
Zero-point correction
0.415596
Eh
Thermal correction to Energy
0.437748
Eh
Thermal correction to Enthalpy
0.438692
Eh
Thermal correction to Gibbs Free Energy
0.361718
Eh
Sum of electronic and zero-point Energies
-700.541464
Eh
Sum of electronic and thermal Energies
-700.519312
Eh
Sum of electronic and thermal Enthalpies
-700.518368
Eh
Sum of electronic and thermal Free Energies
-700.595342
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.4435
30.0730
35.8675
50.5103
61.2703
69.3669
73.9592
89.3550
111.7904
114.0709
116.9047
143.8307
149.0513
150.1218
152.7762
172.1039
178.6073
204.0763
224.7984
230.3193
262.9041
278.5529
299.5530
332.2135
360.0372
384.9848
458.3735
465.8307
508.9879
518.7376
641.1211
720.6742
724.1670
734.7185
761.9052
808.7278
841.1032
871.9060
877.0590
889.2005
904.0740
938.6573
959.9995
987.3643
998.0579
1004.8854
1011.3150
1028.2474
1040.5649
1045.7232
1062.0089
1071.7598
1080.4586
1082.8993
1106.0639
1110.2297
1112.7965
1117.5641
1138.1376
1146.4799
1168.0534
1178.8636
1192.2095
1210.2275
1221.1958
1243.6929
1253.3175
1272.8128
1279.1555
1281.5832
1289.1841
1293.7315
1297.5549
1299.8619
1309.6371
1326.6236
1340.9084
1344.9149
1350.8646
1356.2966
1358.2399
1362.4994
1383.9000
1389.7204
1426.5747
1433.0212
1452.6142
1457.0168
1458.6534
1459.5627
1462.0877
1463.7503
1467.7584
1471.2084
1473.8538
1476.2611
1477.5709
1479.7065
1481.1519
1484.9007
1487.5103
1488.1058
2833.6576
2926.2823
2945.3751
2947.4449
2948.7735
2949.0277
2950.7263
2952.5584
2953.8945
2957.1249
2962.3234
2968.0491
2971.5286
2982.4114
2987.3976
2991.5106
2995.7540
3002.5442
3005.4905
3015.8327
3026.6728
3037.6725
3045.4228
3056.0959
3068.2554
3069.7382
3085.9355
3095.4987
3099.2581
3117.6868
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1254
-0.3773
-2.4255
2.4579
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-103.6137
-99.9938
-101.6694
-0.5165
12.9086
1.3934
Report data
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