GENERAL INFO

Title: 000245043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8O3
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: -724.898820766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5707 2.8325 -0.0002 3.2388

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8107 -91.1555 -95.9283 5.5824 -0.0049 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -724.898820803 Eh
Zero-point correction 0.172914 Eh
Thermal correction to Energy 0.185022 Eh
Thermal correction to Enthalpy 0.185966 Eh
Thermal correction to Gibbs Free Energy 0.133465 Eh
Sum of electronic and zero-point Energies -724.725907 Eh
Sum of electronic and thermal Energies -724.713799 Eh
Sum of electronic and thermal Enthalpies -724.712855 Eh
Sum of electronic and thermal Free Energies -724.765356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5743 -2.8305 0.0003 3.2388

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9157 -91.1590 -95.9283 5.7087 0.0001 0.0001

Report data Creative Commons License
This HTML file Creative Commons License