GENERAL INFO

Title: 000231590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H12O2
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: -1070.82002333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 0.0007 0.1388 0.1388

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8886 -141.3602 -154.4387 2.4631 0.0069 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1070.82002263 Eh
Zero-point correction 0.280372 Eh
Thermal correction to Energy 0.298254 Eh
Thermal correction to Enthalpy 0.299198 Eh
Thermal correction to Gibbs Free Energy 0.233371 Eh
Sum of electronic and zero-point Energies -1070.539651 Eh
Sum of electronic and thermal Energies -1070.521768 Eh
Sum of electronic and thermal Enthalpies -1070.520824 Eh
Sum of electronic and thermal Free Energies -1070.586652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 -0.0007 -0.1388 0.1388

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8808 -141.3680 -154.4371 -2.3989 0.0010 -0.0031

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