GENERAL INFO

Title: 000080718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 12 O 4
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: -1145.06706930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 0.0000 -0.0009 0.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1680 -129.0552 -153.6907 16.2640 -0.0047 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1145.06708856 Eh
Zero-point correction 0.277511 Eh
Thermal correction to Energy 0.296613 Eh
Thermal correction to Enthalpy 0.297557 Eh
Thermal correction to Gibbs Free Energy 0.229382 Eh
Sum of electronic and zero-point Energies -1144.789577 Eh
Sum of electronic and thermal Energies -1144.770476 Eh
Sum of electronic and thermal Enthalpies -1144.769531 Eh
Sum of electronic and thermal Free Energies -1144.837706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 0.0000 -0.0009 0.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9917 -129.2304 -153.6910 16.3498 -0.0047 0.0013

Report data Creative Commons License
This HTML file Creative Commons License