GENERAL INFO

Title: 000071034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 O 3
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: -764.188077919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2356 -4.3276 0.0000 4.5005

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6383 -101.3101 -101.7166 -5.9798 0.0018 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -764.188078170 Eh
Zero-point correction 0.202007 Eh
Thermal correction to Energy 0.215275 Eh
Thermal correction to Enthalpy 0.216219 Eh
Thermal correction to Gibbs Free Energy 0.162193 Eh
Sum of electronic and zero-point Energies -763.986071 Eh
Sum of electronic and thermal Energies -763.972804 Eh
Sum of electronic and thermal Enthalpies -763.971859 Eh
Sum of electronic and thermal Free Energies -764.025886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2461 -4.3246 0.0000 4.5005

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8843 -101.4471 -101.7166 -5.3933 0.0018 0.0001

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