GENERAL INFO

Title: 000078436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 O 4
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: -609.840674859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8604 -0.4674 0.0312 0.9797

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4904 -72.0188 -71.7243 10.5896 -0.1142 0.2724

JOB |

Energies

Energy Value Units
SCF Done: -609.840655497 Eh
Zero-point correction 0.147342 Eh
Thermal correction to Energy 0.158264 Eh
Thermal correction to Enthalpy 0.159209 Eh
Thermal correction to Gibbs Free Energy 0.111127 Eh
Sum of electronic and zero-point Energies -609.693314 Eh
Sum of electronic and thermal Energies -609.682391 Eh
Sum of electronic and thermal Enthalpies -609.681447 Eh
Sum of electronic and thermal Free Energies -609.729528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8434 -0.4983 0.0058 0.9796

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7579 -72.7224 -71.7098 -9.9753 0.0280 -0.0148

Report data Creative Commons License
This HTML file Creative Commons License