GENERAL INFO

Title: 000059730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 10 O 2
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: -841.270900344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2673 -5.4887 0.0889 7.6077

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5907 -105.4299 -118.9747 -20.9615 0.4108 -0.0669

JOB |

Energies

Energy Value Units
SCF Done: -841.270910680 Eh
Zero-point correction 0.222093 Eh
Thermal correction to Energy 0.236344 Eh
Thermal correction to Enthalpy 0.237289 Eh
Thermal correction to Gibbs Free Energy 0.180224 Eh
Sum of electronic and zero-point Energies -841.048818 Eh
Sum of electronic and thermal Energies -841.034566 Eh
Sum of electronic and thermal Enthalpies -841.033622 Eh
Sum of electronic and thermal Free Energies -841.090687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3231 5.4353 -0.0089 7.6078

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7569 -104.8208 -118.9737 20.6449 -0.0519 0.0305

Report data Creative Commons License
This HTML file Creative Commons License