GENERAL INFO

Title: 000262285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12O3
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: -765.379390715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0018 0.6510 -2.0700 2.3900

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8643 -96.6056 -96.4315 3.7074 -8.4402 -7.9216

JOB |

Energies

Energy Value Units
SCF Done: -765.379385103 Eh
Zero-point correction 0.223172 Eh
Thermal correction to Energy 0.237716 Eh
Thermal correction to Enthalpy 0.238661 Eh
Thermal correction to Gibbs Free Energy 0.179330 Eh
Sum of electronic and zero-point Energies -765.156213 Eh
Sum of electronic and thermal Energies -765.141669 Eh
Sum of electronic and thermal Enthalpies -765.140725 Eh
Sum of electronic and thermal Free Energies -765.200055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1031 -1.7804 -1.1512 2.3899

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1883 -89.8435 -104.0820 7.4676 3.9948 1.2433

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