GENERAL INFO

Title: 000139370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -386.691641077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4094 -1.7092 0.5917 1.8545

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7445 -53.5613 -53.5320 3.9280 -2.3324 0.4146

JOB |

Energies

Energy Value Units
SCF Done: -386.691716122 Eh
Zero-point correction 0.180993 Eh
Thermal correction to Energy 0.189116 Eh
Thermal correction to Enthalpy 0.190061 Eh
Thermal correction to Gibbs Free Energy 0.148422 Eh
Sum of electronic and zero-point Energies -386.510723 Eh
Sum of electronic and thermal Energies -386.502600 Eh
Sum of electronic and thermal Enthalpies -386.501656 Eh
Sum of electronic and thermal Free Energies -386.543294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3355 -1.6786 0.7120 1.8540

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3898 -54.0178 -53.5412 3.6091 -2.5517 0.5297

Report data Creative Commons License
This HTML file Creative Commons License