GENERAL INFO

Title: 000161263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101747
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: -609.803447090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3984 -0.7000 -2.3400 4.1850

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9784 -55.5679 -73.2243 6.5232 -3.5208 -1.8239

JOB |

Energies

Energy Value Units
SCF Done: -609.803439455 Eh
Zero-point correction 0.147356 Eh
Thermal correction to Energy 0.158411 Eh
Thermal correction to Enthalpy 0.159355 Eh
Thermal correction to Gibbs Free Energy 0.109886 Eh
Sum of electronic and zero-point Energies -609.656084 Eh
Sum of electronic and thermal Energies -609.645029 Eh
Sum of electronic and thermal Enthalpies -609.644085 Eh
Sum of electronic and thermal Free Energies -609.693553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4004 -0.3418 -2.4153 4.1848

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6778 -57.5625 -72.5596 8.4889 0.7258 -3.6329

Report data Creative Commons License
This HTML file Creative Commons License