GENERAL INFO

Title: 000164295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 F 3 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: -981.194897263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5125 -5.2789 3.3293 6.7278

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0584 -105.3097 -108.5084 -5.3699 2.9609 0.0960

JOB |

Energies

Energy Value Units
SCF Done: -981.194832730 Eh
Zero-point correction 0.215538 Eh
Thermal correction to Energy 0.233244 Eh
Thermal correction to Enthalpy 0.234189 Eh
Thermal correction to Gibbs Free Energy 0.168480 Eh
Sum of electronic and zero-point Energies -980.979295 Eh
Sum of electronic and thermal Energies -980.961588 Eh
Sum of electronic and thermal Enthalpies -980.960644 Eh
Sum of electronic and thermal Free Energies -981.026352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6067 5.4330 -2.9925 6.7281

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4585 -107.8879 -108.4556 6.3269 -4.2907 0.9955

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