GENERAL INFO

Title: 000130572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -850.014487223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9948 5.3259 0.3878 5.7004

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3092 -99.6671 -96.0708 -3.5230 6.0264 1.8918

JOB |

Energies

Energy Value Units
SCF Done: -850.014487727 Eh
Zero-point correction 0.250346 Eh
Thermal correction to Energy 0.266565 Eh
Thermal correction to Enthalpy 0.267509 Eh
Thermal correction to Gibbs Free Energy 0.205821 Eh
Sum of electronic and zero-point Energies -849.764142 Eh
Sum of electronic and thermal Energies -849.747923 Eh
Sum of electronic and thermal Enthalpies -849.746979 Eh
Sum of electronic and thermal Free Energies -849.808667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3312 5.1442 0.7762 5.7009

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6547 -100.5523 -95.0288 -5.1774 3.6173 1.1466

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