GENERAL INFO

Title: 000188580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1071.04883800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7930 -1.4303 1.5780 2.7840

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1190 -135.7013 -147.1402 -11.3367 -1.8694 4.4166

JOB |

Energies

Energy Value Units
SCF Done: -1071.04883072 Eh
Zero-point correction 0.294852 Eh
Thermal correction to Energy 0.313222 Eh
Thermal correction to Enthalpy 0.314166 Eh
Thermal correction to Gibbs Free Energy 0.249929 Eh
Sum of electronic and zero-point Energies -1070.753979 Eh
Sum of electronic and thermal Energies -1070.735609 Eh
Sum of electronic and thermal Enthalpies -1070.734665 Eh
Sum of electronic and thermal Free Energies -1070.798901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7635 -1.4282 1.6126 2.7839

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8043 -135.6767 -147.1699 -11.5818 -1.5682 4.0630

Report data Creative Commons License
This HTML file Creative Commons License