GENERAL INFO
Title:
000109319
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85428
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 26 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:
-698.624544070
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.9511
0.4274
1.7021
1.9961
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-98.5084
-99.3704
-103.6148
0.3141
-7.2301
-3.2642
JOB
|
Energies
Energy
Value
Units
SCF Done:
-698.624617197
Eh
Zero-point correction
0.373815
Eh
Thermal correction to Energy
0.392929
Eh
Thermal correction to Enthalpy
0.393874
Eh
Thermal correction to Gibbs Free Energy
0.324481
Eh
Sum of electronic and zero-point Energies
-698.250803
Eh
Sum of electronic and thermal Energies
-698.231688
Eh
Sum of electronic and thermal Enthalpies
-698.230744
Eh
Sum of electronic and thermal Free Energies
-698.300136
Eh
IR spectrum
Selected frequency:
.... select ....
Base
7.8191
19.1315
40.6696
56.4530
75.2696
86.3338
147.3515
166.0993
188.4818
200.0684
202.6385
208.2807
224.4411
232.2067
239.0798
245.5444
292.4775
296.6398
307.3786
313.5129
355.4915
382.0585
412.6003
429.3744
439.3421
472.3889
512.0794
562.3104
626.0397
668.0450
713.4898
759.8495
792.5513
816.7565
820.0906
862.8029
882.0298
902.3402
913.8780
918.2522
926.4029
939.4340
954.4900
959.3960
962.9738
987.7102
1013.9763
1029.3348
1070.5528
1085.2276
1094.6830
1102.8357
1105.9639
1113.2320
1123.5082
1148.8328
1155.1994
1173.9333
1176.4435
1204.0732
1218.7888
1242.5416
1267.8295
1275.7480
1298.2428
1299.4830
1309.4580
1316.6258
1322.7690
1326.5919
1334.5913
1340.3347
1348.3842
1358.5486
1374.0783
1375.1418
1382.2748
1389.0547
1393.6380
1399.2446
1454.3928
1462.2333
1464.3017
1468.9304
1471.0097
1472.6342
1474.9602
1477.9362
1478.4071
1479.3876
1482.1118
1489.9979
1497.8191
1629.7187
2931.0336
2951.1084
2963.8350
2965.2461
2967.3745
2970.5064
2976.9740
2978.5900
2982.3137
2983.8954
2986.8836
3020.5123
3028.8108
3036.5857
3047.8151
3050.8030
3056.0205
3059.1390
3064.7546
3065.3732
3072.9939
3078.4168
3080.9304
3084.5808
3086.9198
3097.1995
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.9758
0.3021
-1.7143
1.9956
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-97.9933
-99.6203
-104.0210
-0.4006
7.7405
1.3992
Report data
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