GENERAL INFO

Title: 000298908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8O3
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: -762.977396105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9178 0.6037 -0.8978 4.0644

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8277 -89.0890 -102.9695 -6.2506 -1.8544 -5.8893

JOB |

Energies

Energy Value Units
SCF Done: -762.977402040 Eh
Zero-point correction 0.178515 Eh
Thermal correction to Energy 0.191369 Eh
Thermal correction to Enthalpy 0.192314 Eh
Thermal correction to Gibbs Free Energy 0.139609 Eh
Sum of electronic and zero-point Energies -762.798887 Eh
Sum of electronic and thermal Energies -762.786033 Eh
Sum of electronic and thermal Enthalpies -762.785088 Eh
Sum of electronic and thermal Free Energies -762.837793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9159 0.5547 -0.9370 4.0644

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0079 -89.7064 -102.3115 -6.4702 -1.6801 -6.5045

Report data Creative Commons License
This HTML file Creative Commons License