GENERAL INFO

Title: 000078723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 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: -917.624200135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4584 -0.5131 3.8118 5.1724

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3196 -111.0985 -117.4072 0.8538 11.8725 -0.4995

JOB |

Energies

Energy Value Units
SCF Done: -917.624173459 Eh
Zero-point correction 0.246806 Eh
Thermal correction to Energy 0.263529 Eh
Thermal correction to Enthalpy 0.264474 Eh
Thermal correction to Gibbs Free Energy 0.201223 Eh
Sum of electronic and zero-point Energies -917.377368 Eh
Sum of electronic and thermal Energies -917.360644 Eh
Sum of electronic and thermal Enthalpies -917.359700 Eh
Sum of electronic and thermal Free Energies -917.422950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4460 3.4985 1.6241 5.1723

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2575 -117.7540 -111.0894 11.0398 3.0444 -1.0282

Report data Creative Commons License
This HTML file Creative Commons License