GENERAL INFO

Title: 000114730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 O 3
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: -918.759537340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1983 -3.0459 1.1931 3.4838

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4875 -109.7083 -130.8422 13.9919 -5.9292 12.3023

JOB |

Energies

Energy Value Units
SCF Done: -918.759541449 Eh
Zero-point correction 0.270278 Eh
Thermal correction to Energy 0.286742 Eh
Thermal correction to Enthalpy 0.287687 Eh
Thermal correction to Gibbs Free Energy 0.226564 Eh
Sum of electronic and zero-point Energies -918.489264 Eh
Sum of electronic and thermal Energies -918.472799 Eh
Sum of electronic and thermal Enthalpies -918.471855 Eh
Sum of electronic and thermal Free Energies -918.532978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2165 -3.0147 -1.2521 3.4837

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7108 -109.5737 -131.1885 -13.2793 -6.0893 -11.8956

Report data Creative Commons License
This HTML file Creative Commons License