GENERAL INFO

Title: 000262915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14F2N2
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: -850.050611920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3496 -78.7917 -111.0728 10.9516 -1.6176 1.1090

JOB |

Energies

Energy Value Units
SCF Done: -850.050627226 Eh
Zero-point correction 0.250656 Eh
Thermal correction to Energy 0.267234 Eh
Thermal correction to Enthalpy 0.268178 Eh
Thermal correction to Gibbs Free Energy 0.205577 Eh
Sum of electronic and zero-point Energies -849.799971 Eh
Sum of electronic and thermal Energies -849.783393 Eh
Sum of electronic and thermal Enthalpies -849.782449 Eh
Sum of electronic and thermal Free Energies -849.845050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4568 -78.6885 -111.0680 -10.6469 1.7433 -0.4589

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