GENERAL INFO

Title: 000295620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12O4
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: -764.415786907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4215 4.7854 0.0699 4.8045

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7612 -103.0519 -90.2506 2.5731 -2.3360 -3.5381

JOB |

Energies

Energy Value Units
SCF Done: -764.415785609 Eh
Zero-point correction 0.214973 Eh
Thermal correction to Energy 0.230106 Eh
Thermal correction to Enthalpy 0.231051 Eh
Thermal correction to Gibbs Free Energy 0.171012 Eh
Sum of electronic and zero-point Energies -764.200813 Eh
Sum of electronic and thermal Energies -764.185679 Eh
Sum of electronic and thermal Enthalpies -764.184735 Eh
Sum of electronic and thermal Free Energies -764.244774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0385 -4.8043 -0.0370 4.8046

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5110 -103.6946 -90.0265 -3.7947 2.4721 -4.2351

Report data Creative Commons License
This HTML file Creative Commons License