GENERAL INFO

Title: 000129779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 F 2 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: -880.872768767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5453 -4.8458 0.8555 7.4138

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9017 -89.4474 -107.8125 1.5959 -1.4567 1.4650

JOB |

Energies

Energy Value Units
SCF Done: -880.872720436 Eh
Zero-point correction 0.204696 Eh
Thermal correction to Energy 0.219587 Eh
Thermal correction to Enthalpy 0.220532 Eh
Thermal correction to Gibbs Free Energy 0.161476 Eh
Sum of electronic and zero-point Energies -880.668024 Eh
Sum of electronic and thermal Energies -880.653133 Eh
Sum of electronic and thermal Enthalpies -880.652189 Eh
Sum of electronic and thermal Free Energies -880.711245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1472 5.3354 -0.0640 7.4138

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1854 -91.4073 -106.8363 4.0052 0.3505 -4.1622

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