GENERAL INFO

Title: 000077409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48057
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: -763.194029458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1975 -4.7880 -1.1610 8.7222

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6315 -82.0582 -92.3459 10.2455 -1.9243 -2.9253

JOB |

Energies

Energy Value Units
SCF Done: -763.194026433 Eh
Zero-point correction 0.193619 Eh
Thermal correction to Energy 0.207280 Eh
Thermal correction to Enthalpy 0.208224 Eh
Thermal correction to Gibbs Free Energy 0.152630 Eh
Sum of electronic and zero-point Energies -763.000407 Eh
Sum of electronic and thermal Energies -762.986746 Eh
Sum of electronic and thermal Enthalpies -762.985802 Eh
Sum of electronic and thermal Free Energies -763.041397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0965 -4.9003 1.3064 8.7223

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6041 -81.7804 -92.8491 -10.4623 -0.8997 2.5259

Report data Creative Commons License
This HTML file Creative Commons License