GENERAL INFO

Title: 000152833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 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: -843.650899765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3729 -1.0680 0.5409 1.8216

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6055 -99.0658 -126.2586 3.3412 1.2895 3.6781

JOB |

Energies

Energy Value Units
SCF Done: -843.650891830 Eh
Zero-point correction 0.266666 Eh
Thermal correction to Energy 0.282490 Eh
Thermal correction to Enthalpy 0.283434 Eh
Thermal correction to Gibbs Free Energy 0.223633 Eh
Sum of electronic and zero-point Energies -843.384226 Eh
Sum of electronic and thermal Energies -843.368402 Eh
Sum of electronic and thermal Enthalpies -843.367458 Eh
Sum of electronic and thermal Free Energies -843.427259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3723 1.0856 0.5063 1.8216

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1867 -99.1994 -126.2818 3.3590 -0.8283 -3.6562

Report data Creative Commons License
This HTML file Creative Commons License