GENERAL INFO

Title: 000134392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 F 1 N 4
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: -780.534087714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0322 2.6541 -0.9261 5.7641

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6846 -101.4324 -96.5539 3.7283 -2.0802 -7.9373

JOB |

Energies

Energy Value Units
SCF Done: -780.534092348 Eh
Zero-point correction 0.191402 Eh
Thermal correction to Energy 0.204217 Eh
Thermal correction to Enthalpy 0.205161 Eh
Thermal correction to Gibbs Free Energy 0.149776 Eh
Sum of electronic and zero-point Energies -780.342690 Eh
Sum of electronic and thermal Energies -780.329876 Eh
Sum of electronic and thermal Enthalpies -780.328932 Eh
Sum of electronic and thermal Free Energies -780.384316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1232 2.4318 1.0328 5.7643

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7501 -101.0719 -96.5516 -3.6769 -1.9885 7.8690

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