GENERAL INFO

Title: 000200485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 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: -766.351940382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4721 -0.2023 -1.9799 3.1737

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8649 -109.0955 -104.0211 -1.1049 2.9987 0.5093

JOB |

Energies

Energy Value Units
SCF Done: -766.351878286 Eh
Zero-point correction 0.230508 Eh
Thermal correction to Energy 0.244301 Eh
Thermal correction to Enthalpy 0.245245 Eh
Thermal correction to Gibbs Free Energy 0.189873 Eh
Sum of electronic and zero-point Energies -766.121370 Eh
Sum of electronic and thermal Energies -766.107578 Eh
Sum of electronic and thermal Enthalpies -766.106633 Eh
Sum of electronic and thermal Free Energies -766.162005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4665 -0.0067 -1.9982 3.1744

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8163 -109.2146 -103.7070 -0.0727 -3.0466 0.2168

Report data Creative Commons License
This HTML file Creative Commons License