GENERAL INFO

Title: 000196976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 F 2 N 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: -771.552793933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.3336 0.0002 3.3336

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9484 -87.7530 -98.0007 -0.0005 -5.3262 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -771.552793881 Eh
Zero-point correction 0.194370 Eh
Thermal correction to Energy 0.208485 Eh
Thermal correction to Enthalpy 0.209429 Eh
Thermal correction to Gibbs Free Energy 0.153753 Eh
Sum of electronic and zero-point Energies -771.358424 Eh
Sum of electronic and thermal Energies -771.344309 Eh
Sum of electronic and thermal Enthalpies -771.343364 Eh
Sum of electronic and thermal Free Energies -771.399041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.3336 0.0000 3.3336

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9404 -87.5237 -98.0087 0.0000 -5.2938 0.0000

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