GENERAL INFO

Title: 000265579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6O2
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: -534.289971828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8308 2.5764 0.0012 7.3005

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3293 -62.4819 -69.6800 2.5020 0.0045 0.0047

JOB |

Energies

Energy Value Units
SCF Done: -534.289969911 Eh
Zero-point correction 0.123050 Eh
Thermal correction to Energy 0.133914 Eh
Thermal correction to Enthalpy 0.134858 Eh
Thermal correction to Gibbs Free Energy 0.085077 Eh
Sum of electronic and zero-point Energies -534.166920 Eh
Sum of electronic and thermal Energies -534.156056 Eh
Sum of electronic and thermal Enthalpies -534.155112 Eh
Sum of electronic and thermal Free Energies -534.204893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8645 2.4849 0.0001 7.3005

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2185 -62.5936 -69.6800 -2.6497 0.0017 0.0007

Report data Creative Commons License
This HTML file Creative Commons License