GENERAL INFO

Title: 000011843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 O 2
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: -421.453331472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7443 -0.3052 0.0002 1.7708

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9998 -45.2981 -56.8419 6.4098 -0.0029 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -421.453348129 Eh
Zero-point correction 0.132853 Eh
Thermal correction to Energy 0.141455 Eh
Thermal correction to Enthalpy 0.142399 Eh
Thermal correction to Gibbs Free Energy 0.100112 Eh
Sum of electronic and zero-point Energies -421.320495 Eh
Sum of electronic and thermal Energies -421.311893 Eh
Sum of electronic and thermal Enthalpies -421.310949 Eh
Sum of electronic and thermal Free Energies -421.353236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7189 -0.4257 0.0002 1.7708

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1063 -46.2742 -56.8419 6.7462 -0.0031 0.0002

Report data Creative Commons License
This HTML file Creative Commons License