GENERAL INFO

Title: 000119142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89240
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: -918.768664126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3564 0.0891 -3.2174 3.2383

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0814 -115.4859 -124.0783 -4.1228 -10.6131 6.8593

JOB |

Energies

Energy Value Units
SCF Done: -918.768662740 Eh
Zero-point correction 0.270981 Eh
Thermal correction to Energy 0.286955 Eh
Thermal correction to Enthalpy 0.287899 Eh
Thermal correction to Gibbs Free Energy 0.228478 Eh
Sum of electronic and zero-point Energies -918.497682 Eh
Sum of electronic and thermal Energies -918.481708 Eh
Sum of electronic and thermal Enthalpies -918.480764 Eh
Sum of electronic and thermal Free Energies -918.540185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3342 0.0466 3.2207 3.2383

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7540 -115.3908 -124.4723 4.2428 -9.9948 -6.5403

Report data Creative Commons License
This HTML file Creative Commons License