GENERAL INFO

Title: 000173750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 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: -993.967079643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9031 0.1246 -1.8413 3.4400

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5762 -98.4622 -126.0313 14.7796 -16.8663 -7.4176

JOB |

Energies

Energy Value Units
SCF Done: -993.967075631 Eh
Zero-point correction 0.272616 Eh
Thermal correction to Energy 0.291232 Eh
Thermal correction to Enthalpy 0.292176 Eh
Thermal correction to Gibbs Free Energy 0.223667 Eh
Sum of electronic and zero-point Energies -993.694460 Eh
Sum of electronic and thermal Energies -993.675844 Eh
Sum of electronic and thermal Enthalpies -993.674900 Eh
Sum of electronic and thermal Free Energies -993.743408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9185 -0.2682 1.8017 3.4403

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8616 -98.3688 -126.2561 -16.0580 15.9470 -5.9598

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