GENERAL INFO

Title: 000141493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -384.330366489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4686 -2.6925 -0.4498 4.4140

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0407 -49.5588 -55.8245 7.2221 0.5703 -0.3309

JOB |

Energies

Energy Value Units
SCF Done: -384.330384931 Eh
Zero-point correction 0.135048 Eh
Thermal correction to Energy 0.143033 Eh
Thermal correction to Enthalpy 0.143977 Eh
Thermal correction to Gibbs Free Energy 0.102323 Eh
Sum of electronic and zero-point Energies -384.195337 Eh
Sum of electronic and thermal Energies -384.187352 Eh
Sum of electronic and thermal Enthalpies -384.186408 Eh
Sum of electronic and thermal Free Energies -384.228062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4080 -2.8049 -0.0031 4.4139

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1846 -50.0911 -55.7129 7.1462 0.0113 -0.0120

Report data Creative Commons License
This HTML file Creative Commons License