GENERAL INFO

Title: 000189996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 F 1 N 3 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: -877.962341682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0445 0.0007 -0.0007 7.0445

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8033 -111.1478 -103.6579 0.0027 -0.0021 1.6613

JOB |

Energies

Energy Value Units
SCF Done: -877.962303445 Eh
Zero-point correction 0.229239 Eh
Thermal correction to Energy 0.244101 Eh
Thermal correction to Enthalpy 0.245045 Eh
Thermal correction to Gibbs Free Energy 0.185860 Eh
Sum of electronic and zero-point Energies -877.733064 Eh
Sum of electronic and thermal Energies -877.718202 Eh
Sum of electronic and thermal Enthalpies -877.717258 Eh
Sum of electronic and thermal Free Energies -877.776444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0445 0.0000 0.0000 7.0445

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0226 -110.9289 -103.8771 0.0000 0.0004 2.0864

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