GENERAL INFO

Title: 000253508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H10O4
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: -991.574584833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6364 -136.8603 -129.5405 -37.4978 -0.0004 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -991.574587293 Eh
Zero-point correction 0.228498 Eh
Thermal correction to Energy 0.245200 Eh
Thermal correction to Enthalpy 0.246144 Eh
Thermal correction to Gibbs Free Energy 0.182735 Eh
Sum of electronic and zero-point Energies -991.346089 Eh
Sum of electronic and thermal Energies -991.329388 Eh
Sum of electronic and thermal Enthalpies -991.328443 Eh
Sum of electronic and thermal Free Energies -991.391852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7545 -136.7422 -129.5405 -37.5704 0.0004 0.0004

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