GENERAL INFO

Title: 000096857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 F 2 N 2 O 1
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: -921.559710720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 0.4272 0.0007 0.4272

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5387 -122.4695 -110.7225 -0.0187 -0.0092 0.0043

JOB |

Energies

Energy Value Units
SCF Done: -921.559710718 Eh
Zero-point correction 0.186349 Eh
Thermal correction to Energy 0.201068 Eh
Thermal correction to Enthalpy 0.202012 Eh
Thermal correction to Gibbs Free Energy 0.142576 Eh
Sum of electronic and zero-point Energies -921.373362 Eh
Sum of electronic and thermal Energies -921.358643 Eh
Sum of electronic and thermal Enthalpies -921.357698 Eh
Sum of electronic and thermal Free Energies -921.417135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 0.4272 0.0007 0.4272

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5386 -122.3881 -110.7225 -0.0009 -0.0092 0.0044

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