GENERAL INFO

Title: 000096843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 F 1 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: -822.398664953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7361 -1.7046 -0.0017 1.8567

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4648 -108.4794 -107.2876 12.5337 0.0006 -0.0052

JOB |

Energies

Energy Value Units
SCF Done: -822.398668597 Eh
Zero-point correction 0.194854 Eh
Thermal correction to Energy 0.208649 Eh
Thermal correction to Enthalpy 0.209594 Eh
Thermal correction to Gibbs Free Energy 0.152522 Eh
Sum of electronic and zero-point Energies -822.203814 Eh
Sum of electronic and thermal Energies -822.190019 Eh
Sum of electronic and thermal Enthalpies -822.189075 Eh
Sum of electronic and thermal Free Energies -822.246147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7254 1.7092 0.0017 1.8567

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5314 -108.5622 -107.2877 -12.8029 -0.0008 -0.0053

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