GENERAL INFO

Title: 000039809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26022
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: -840.541647876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0587 1.1159 1.1659 1.6149

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7051 -102.6168 -102.1440 -11.4798 -7.1824 -2.3864

JOB |

Energies

Energy Value Units
SCF Done: -840.541644516 Eh
Zero-point correction 0.226940 Eh
Thermal correction to Energy 0.242132 Eh
Thermal correction to Enthalpy 0.243076 Eh
Thermal correction to Gibbs Free Energy 0.183845 Eh
Sum of electronic and zero-point Energies -840.314705 Eh
Sum of electronic and thermal Energies -840.299513 Eh
Sum of electronic and thermal Enthalpies -840.298569 Eh
Sum of electronic and thermal Free Energies -840.357799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1230 -1.5439 -0.4572 1.6149

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6104 -103.6068 -100.1950 13.4632 0.5440 -0.6721

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