GENERAL INFO

Title: 000229113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8O4
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: -609.774682636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5075 -0.0092 -5.5025 7.7852

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3142 -76.2967 -68.6858 0.0016 3.9901 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -609.774709180 Eh
Zero-point correction 0.149525 Eh
Thermal correction to Energy 0.159009 Eh
Thermal correction to Enthalpy 0.159953 Eh
Thermal correction to Gibbs Free Energy 0.114135 Eh
Sum of electronic and zero-point Energies -609.625184 Eh
Sum of electronic and thermal Energies -609.615700 Eh
Sum of electronic and thermal Enthalpies -609.614756 Eh
Sum of electronic and thermal Free Energies -609.660574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8020 -0.0070 5.1910 7.7852

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1759 -76.2960 -68.2940 -0.0183 -4.2023 0.0117

Report data Creative Commons License
This HTML file Creative Commons License