GENERAL INFO

Title: 000221278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12O2
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: -461.898074382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1889 0.2872 -1.3582 1.4010

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2860 -56.6869 -62.5468 -2.5604 1.3865 1.7094

JOB |

Energies

Energy Value Units
SCF Done: -461.898013177 Eh
Zero-point correction 0.184598 Eh
Thermal correction to Energy 0.194424 Eh
Thermal correction to Enthalpy 0.195368 Eh
Thermal correction to Gibbs Free Energy 0.149555 Eh
Sum of electronic and zero-point Energies -461.713415 Eh
Sum of electronic and thermal Energies -461.703589 Eh
Sum of electronic and thermal Enthalpies -461.702645 Eh
Sum of electronic and thermal Free Energies -461.748458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0216 -0.5919 -1.2698 1.4011

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5422 -60.2224 -61.6231 -1.7719 0.2779 -2.5029

Report data Creative Commons License
This HTML file Creative Commons License