GENERAL INFO

Title: 000126216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65579
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: -840.481655418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3390 -0.9525 0.7958 3.5622

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8721 -95.5807 -106.9929 -1.8286 2.2214 -4.8953

JOB |

Energies

Energy Value Units
SCF Done: -840.481648918 Eh
Zero-point correction 0.226759 Eh
Thermal correction to Energy 0.242500 Eh
Thermal correction to Enthalpy 0.243444 Eh
Thermal correction to Gibbs Free Energy 0.182905 Eh
Sum of electronic and zero-point Energies -840.254890 Eh
Sum of electronic and thermal Energies -840.239149 Eh
Sum of electronic and thermal Enthalpies -840.238204 Eh
Sum of electronic and thermal Free Energies -840.298744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2092 -1.1677 1.0137 3.5623

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5957 -95.2397 -106.3726 -1.7715 3.0762 -5.4447

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