GENERAL INFO
Title:
/anion_H 16_anion
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/275267
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Guo, Wentao
Formula:
C13H15O2
Calculation type:
Geometry optimization Minimum
Method(s):
RPBE1PBE - Grimme-D3(BJ)
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
-1 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:
-653.723921145
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.4088
-3.1927
-5.1546
6.2248
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-104.3619
-101.3968
-108.1627
5.3011
-5.6266
-1.9300
JOB
|
Energies
Energy
Value
Units
SCF Done:
-653.723921145
Eh
Zero-point correction
0.246092
Eh
Thermal correction to Energy
0.260660
Eh
Thermal correction to Enthalpy
0.261604
Eh
Thermal correction to Gibbs Free Energy
0.206259
Eh
Sum of electronic and zero-point Energies
-653.477830
Eh
Sum of electronic and thermal Energies
-653.463261
Eh
Sum of electronic and thermal Enthalpies
-653.462317
Eh
Sum of electronic and thermal Free Energies
-653.517662
Eh
IR spectrum
Selected frequency:
.... select ....
Base
75.6941
101.8542
124.3201
137.2233
153.9239
168.0762
179.1281
204.6919
223.7938
231.1740
234.8666
254.9517
270.7298
294.9185
329.8677
349.5263
399.5437
483.0878
511.6852
525.5828
562.2945
591.5642
624.6858
683.8304
706.1036
719.5869
773.9778
821.4739
839.8559
862.5052
867.8633
908.0818
929.8669
969.3041
978.5344
989.2720
1005.7237
1019.0934
1032.4671
1035.1550
1084.0636
1106.0094
1127.8691
1137.4708
1169.7109
1183.7469
1207.0898
1214.6953
1224.1057
1264.9489
1318.2039
1336.4195
1345.7928
1351.9309
1379.9567
1388.9913
1399.8739
1428.9420
1432.4089
1435.6578
1437.6186
1445.9810
1447.1582
1451.6445
1452.4129
1471.7750
1719.3027
1724.7184
1849.1595
2962.5640
3025.3912
3028.6430
3040.8750
3042.0490
3046.9889
3057.8513
3112.3872
3118.9120
3130.3099
3131.9466
3140.0574
3141.7515
3146.3213
3182.0993
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.4088
-3.1927
-5.1546
6.2248
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-104.3619
-101.3968
-108.1627
5.3011
-5.6266
-1.9300
Report data
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