GENERAL INFO

Title: 000076415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 12 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: -994.737382099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0007 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3634 -140.0057 -143.1829 0.0001 -0.0013 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -994.737382099 Eh
Zero-point correction 0.268951 Eh
Thermal correction to Energy 0.285690 Eh
Thermal correction to Enthalpy 0.286634 Eh
Thermal correction to Gibbs Free Energy 0.224458 Eh
Sum of electronic and zero-point Energies -994.468431 Eh
Sum of electronic and thermal Energies -994.451692 Eh
Sum of electronic and thermal Enthalpies -994.450748 Eh
Sum of electronic and thermal Free Energies -994.512924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0007 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3633 -140.0057 -143.1829 0.0000 -0.0013 0.0013

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