GENERAL INFO

Title: 000188132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -916.603589665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4634 -0.6730 -0.0248 3.5283

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0703 -121.4826 -114.8093 -12.5546 3.0228 5.1234

JOB |

Energies

Energy Value Units
SCF Done: -916.603585188 Eh
Zero-point correction 0.237778 Eh
Thermal correction to Energy 0.255094 Eh
Thermal correction to Enthalpy 0.256038 Eh
Thermal correction to Gibbs Free Energy 0.192670 Eh
Sum of electronic and zero-point Energies -916.365807 Eh
Sum of electronic and thermal Energies -916.348491 Eh
Sum of electronic and thermal Enthalpies -916.347547 Eh
Sum of electronic and thermal Free Energies -916.410916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4805 -0.5767 -0.0489 3.5283

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1175 -122.4983 -114.4715 -11.9446 2.4527 4.9605

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