GENERAL INFO

Title: 000066596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39346
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: -840.499879728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3232 2.0434 -1.1689 4.9226

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5333 -100.5440 -104.2288 -0.9142 -7.0586 -0.4589

JOB |

Energies

Energy Value Units
SCF Done: -840.499872763 Eh
Zero-point correction 0.225363 Eh
Thermal correction to Energy 0.241652 Eh
Thermal correction to Enthalpy 0.242596 Eh
Thermal correction to Gibbs Free Energy 0.179192 Eh
Sum of electronic and zero-point Energies -840.274510 Eh
Sum of electronic and thermal Energies -840.258221 Eh
Sum of electronic and thermal Enthalpies -840.257277 Eh
Sum of electronic and thermal Free Energies -840.320681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3518 1.9330 1.2481 4.9227

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7127 -100.7426 -104.2914 0.7356 -6.8798 0.6169

Report data Creative Commons License
This HTML file Creative Commons License