GENERAL INFO

Title: 000105650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -842.690566189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5172 -2.6800 0.4363 3.7026

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7292 -106.8109 -113.8868 3.9168 3.6849 8.8982

JOB |

Energies

Energy Value Units
SCF Done: -842.690521675 Eh
Zero-point correction 0.254895 Eh
Thermal correction to Energy 0.272321 Eh
Thermal correction to Enthalpy 0.273265 Eh
Thermal correction to Gibbs Free Energy 0.204995 Eh
Sum of electronic and zero-point Energies -842.435626 Eh
Sum of electronic and thermal Energies -842.418201 Eh
Sum of electronic and thermal Enthalpies -842.417256 Eh
Sum of electronic and thermal Free Energies -842.485527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5965 -1.4899 -2.1785 3.7024

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1243 -102.0635 -118.8457 -5.1404 0.6991 3.8100

Report data Creative Commons License
This HTML file Creative Commons License