GENERAL INFO

Title: 000223827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10O4
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: -839.278266590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.4548 0.0000 0.4548

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3340 -117.8159 -107.8324 -0.0002 -9.4499 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -839.278266329 Eh
Zero-point correction 0.200392 Eh
Thermal correction to Energy 0.217032 Eh
Thermal correction to Enthalpy 0.217976 Eh
Thermal correction to Gibbs Free Energy 0.155266 Eh
Sum of electronic and zero-point Energies -839.077874 Eh
Sum of electronic and thermal Energies -839.061235 Eh
Sum of electronic and thermal Enthalpies -839.060291 Eh
Sum of electronic and thermal Free Energies -839.123000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.4548 0.0000 0.4548

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4363 -117.7886 -107.7301 0.0000 9.5703 0.0006

Report data Creative Commons License
This HTML file Creative Commons License