GENERAL INFO

Title: 000182647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113829
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: -609.744593397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9134 -0.1171 1.9898 2.7630

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3290 -80.0666 -69.2167 -1.9009 -5.4164 -5.1138

JOB |

Energies

Energy Value Units
SCF Done: -609.744589274 Eh
Zero-point correction 0.145646 Eh
Thermal correction to Energy 0.157491 Eh
Thermal correction to Enthalpy 0.158435 Eh
Thermal correction to Gibbs Free Energy 0.107286 Eh
Sum of electronic and zero-point Energies -609.598943 Eh
Sum of electronic and thermal Energies -609.587098 Eh
Sum of electronic and thermal Enthalpies -609.586154 Eh
Sum of electronic and thermal Free Energies -609.637304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1964 -1.0814 -1.2812 2.7632

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3186 -81.8767 -66.3692 2.9669 4.4542 3.3984

Report data Creative Commons License
This HTML file Creative Commons License