GENERAL INFO

Title: 000075076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49330
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: -609.804797469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1768 3.2897 -0.0294 3.2946

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5139 -70.1829 -71.5760 -9.9593 -0.4073 0.4072

JOB |

Energies

Energy Value Units
SCF Done: -609.804799977 Eh
Zero-point correction 0.146692 Eh
Thermal correction to Energy 0.158263 Eh
Thermal correction to Enthalpy 0.159208 Eh
Thermal correction to Gibbs Free Energy 0.108973 Eh
Sum of electronic and zero-point Energies -609.658108 Eh
Sum of electronic and thermal Energies -609.646537 Eh
Sum of electronic and thermal Enthalpies -609.645592 Eh
Sum of electronic and thermal Free Energies -609.695827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1397 3.2916 -0.0061 3.2946

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2620 -70.5890 -71.5821 9.5691 -0.0142 0.0005

Report data Creative Commons License
This HTML file Creative Commons License