GENERAL INFO

Title: 000186023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 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: -843.676139280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 -0.0406 2.0700 2.0704

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2197 -105.7759 -115.0779 3.6909 0.4240 -4.3770

JOB |

Energies

Energy Value Units
SCF Done: -843.676108683 Eh
Zero-point correction 0.266606 Eh
Thermal correction to Energy 0.282476 Eh
Thermal correction to Enthalpy 0.283420 Eh
Thermal correction to Gibbs Free Energy 0.220966 Eh
Sum of electronic and zero-point Energies -843.409502 Eh
Sum of electronic and thermal Energies -843.393633 Eh
Sum of electronic and thermal Enthalpies -843.392688 Eh
Sum of electronic and thermal Free Energies -843.455142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0341 -1.0483 -1.7851 2.0704

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6861 -104.5875 -116.7775 -2.7080 1.2355 -1.3992

Report data Creative Commons License
This HTML file Creative Commons License