GENERAL INFO
Title:
E019
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/200447
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
von Wolff, Niklas
Formula:
C12H24O2
Calculation type:
Geometry optimization Minimum
Method(s):
RM06L - Grimme-D3
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
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025
JOB
|
Energies
Energy
Value
Units
SCF Done:
-621.692855219
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-621.692855219
Eh
Zero-point correction
0.344822
Eh
Thermal correction to Energy
0.363019
Eh
Thermal correction to Enthalpy
0.363963
Eh
Thermal correction to Gibbs Free Energy
0.294397
Eh
Sum of electronic and zero-point Energies
-621.348033
Eh
Sum of electronic and thermal Energies
-621.329836
Eh
Sum of electronic and thermal Enthalpies
-621.328892
Eh
Sum of electronic and thermal Free Energies
-621.398458
Eh
IR spectrum
Selected frequency:
.... select ....
Base
8.7533
24.6373
33.4194
39.7433
59.3296
83.0089
85.4456
112.4107
118.5002
143.1169
150.4579
155.6792
189.1687
198.9698
230.4554
252.4388
253.5267
294.9980
341.6742
409.0331
445.6845
460.1866
548.4393
575.2398
724.3765
725.6646
731.0609
743.9801
755.7556
796.9511
844.8288
888.2140
911.4145
913.1376
963.6628
966.5743
997.8230
1010.9500
1052.9640
1060.4215
1081.3250
1090.6897
1098.0213
1098.3805
1104.3735
1116.5474
1149.3230
1162.3309
1176.4702
1201.2275
1213.0974
1220.2761
1238.1478
1265.0599
1273.8838
1279.1916
1302.9836
1304.6055
1314.1997
1316.6910
1319.9910
1320.8758
1335.5872
1364.0510
1384.0734
1390.5566
1396.9070
1405.3280
1416.4101
1430.5753
1433.6465
1435.2378
1439.5676
1441.8013
1446.3669
1447.1334
1447.2462
1450.2211
1458.3004
1461.6284
1468.3671
1468.8573
1482.4814
1841.4396
3006.4749
3007.5412
3013.2953
3019.0880
3020.0429
3028.2187
3028.3692
3030.6995
3034.6282
3035.1026
3045.9164
3057.3406
3058.4320
3071.1365
3079.1174
3080.9338
3090.2157
3091.1212
3106.2505
3106.5790
3131.8256
3132.0239
3144.7956
3144.8408
Report data
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