GENERAL INFO

Title: 000186883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112130
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: -916.598051179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2057 2.5351 0.0644 5.7905

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2516 -109.0012 -121.8639 -8.5131 3.5526 -4.2710

JOB |

Energies

Energy Value Units
SCF Done: -916.597982634 Eh
Zero-point correction 0.237825 Eh
Thermal correction to Energy 0.254943 Eh
Thermal correction to Enthalpy 0.255888 Eh
Thermal correction to Gibbs Free Energy 0.193215 Eh
Sum of electronic and zero-point Energies -916.360158 Eh
Sum of electronic and thermal Energies -916.343039 Eh
Sum of electronic and thermal Enthalpies -916.342095 Eh
Sum of electronic and thermal Free Energies -916.404767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1033 2.6322 -0.7448 5.7903

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9744 -110.4429 -120.8340 -7.7695 0.9174 -5.5795

Report data Creative Commons License
This HTML file Creative Commons License