GENERAL INFO

Title: 000180520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109451
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: -843.680463044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3161 3.9701 -0.0004 6.6350

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6997 -110.9046 -119.7597 -16.5056 0.0018 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -843.680487277 Eh
Zero-point correction 0.266454 Eh
Thermal correction to Energy 0.282300 Eh
Thermal correction to Enthalpy 0.283244 Eh
Thermal correction to Gibbs Free Energy 0.223235 Eh
Sum of electronic and zero-point Energies -843.414033 Eh
Sum of electronic and thermal Energies -843.398188 Eh
Sum of electronic and thermal Enthalpies -843.397243 Eh
Sum of electronic and thermal Free Energies -843.457252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2397 4.0705 -0.0004 6.6350

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6893 -111.4904 -119.7603 -16.5523 0.0031 0.0032

Report data Creative Commons License
This HTML file Creative Commons License