GENERAL INFO

Title: 000085983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -763.228154524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.6957 -0.0007 1.6957

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4128 -88.8541 -96.4123 -0.0005 -0.0459 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -763.228154264 Eh
Zero-point correction 0.191616 Eh
Thermal correction to Energy 0.206485 Eh
Thermal correction to Enthalpy 0.207429 Eh
Thermal correction to Gibbs Free Energy 0.147371 Eh
Sum of electronic and zero-point Energies -763.036538 Eh
Sum of electronic and thermal Energies -763.021669 Eh
Sum of electronic and thermal Enthalpies -763.020725 Eh
Sum of electronic and thermal Free Energies -763.080784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.6957 0.0001 1.6957

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4133 -88.9767 -96.4117 -0.0001 -0.0027 0.0006

Report data Creative Commons License
This HTML file Creative Commons License