GENERAL INFO

Title: 000231400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140114
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: -765.389322365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2990 -1.4375 -1.5474 2.4795

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7148 -91.0849 -91.7247 -3.8424 -1.6632 1.9046

JOB |

Energies

Energy Value Units
SCF Done: -765.389310908 Eh
Zero-point correction 0.223198 Eh
Thermal correction to Energy 0.237924 Eh
Thermal correction to Enthalpy 0.238868 Eh
Thermal correction to Gibbs Free Energy 0.179209 Eh
Sum of electronic and zero-point Energies -765.166113 Eh
Sum of electronic and thermal Energies -765.151387 Eh
Sum of electronic and thermal Enthalpies -765.150442 Eh
Sum of electronic and thermal Free Energies -765.210102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1136 -1.7490 1.3594 2.4793

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0156 -90.0737 -92.2410 4.0043 -1.2579 -2.1526

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