GENERAL INFO

Title: 000162201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -840.518999862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0500 1.7202 -0.7446 1.8752

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3536 -104.5774 -103.9160 -16.4087 6.7793 2.5376

JOB |

Energies

Energy Value Units
SCF Done: -840.518985569 Eh
Zero-point correction 0.226328 Eh
Thermal correction to Energy 0.242532 Eh
Thermal correction to Enthalpy 0.243476 Eh
Thermal correction to Gibbs Free Energy 0.179205 Eh
Sum of electronic and zero-point Energies -840.292657 Eh
Sum of electronic and thermal Energies -840.276454 Eh
Sum of electronic and thermal Enthalpies -840.275510 Eh
Sum of electronic and thermal Free Energies -840.339780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0200 -1.8598 0.2398 1.8753

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8055 -106.6337 -102.6319 17.5821 -1.9673 2.0756

Report data Creative Commons License
This HTML file Creative Commons License