GENERAL INFO

Title: 000158138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 F 3 N 3
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: -924.786169241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1141 -6.8600 -0.0002 8.5565

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3349 -97.6444 -105.7514 -4.0456 -0.0011 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -924.786173350 Eh
Zero-point correction 0.179579 Eh
Thermal correction to Energy 0.193709 Eh
Thermal correction to Enthalpy 0.194653 Eh
Thermal correction to Gibbs Free Energy 0.137730 Eh
Sum of electronic and zero-point Energies -924.606594 Eh
Sum of electronic and thermal Energies -924.592464 Eh
Sum of electronic and thermal Enthalpies -924.591520 Eh
Sum of electronic and thermal Free Energies -924.648443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2467 6.7592 -0.0002 8.5565

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6743 -98.1286 -105.7511 -3.0101 0.0014 -0.0003

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