GENERAL INFO

Title: 000004760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -727.097975221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1446 -0.0051 -1.2575 3.3867

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2217 -108.3319 -94.5507 -1.6589 -2.9974 6.6744

JOB |

Energies

Energy Value Units
SCF Done: -727.097971441 Eh
Zero-point correction 0.203148 Eh
Thermal correction to Energy 0.216265 Eh
Thermal correction to Enthalpy 0.217209 Eh
Thermal correction to Gibbs Free Energy 0.161044 Eh
Sum of electronic and zero-point Energies -726.894824 Eh
Sum of electronic and thermal Energies -726.881706 Eh
Sum of electronic and thermal Enthalpies -726.880762 Eh
Sum of electronic and thermal Free Energies -726.936927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1395 0.0794 1.2676 3.3867

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1474 -109.0338 -93.9295 1.2516 -3.0962 -5.8570

Report data Creative Commons License
This HTML file Creative Commons License