GENERAL INFO

Title: 000063147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 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: -1000.11772033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0803 -3.8454 0.3826 4.0126

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5006 -127.7252 -112.1742 1.7621 -0.4226 2.0626

JOB |

Energies

Energy Value Units
SCF Done: -1000.11771911 Eh
Zero-point correction 0.242959 Eh
Thermal correction to Energy 0.260504 Eh
Thermal correction to Enthalpy 0.261448 Eh
Thermal correction to Gibbs Free Energy 0.196057 Eh
Sum of electronic and zero-point Energies -999.874760 Eh
Sum of electronic and thermal Energies -999.857215 Eh
Sum of electronic and thermal Enthalpies -999.856271 Eh
Sum of electronic and thermal Free Energies -999.921662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1341 3.8310 -0.3720 4.0126

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6382 -127.7970 -112.1443 -1.9284 0.4791 1.9178

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