GENERAL INFO

Title: 000009014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 F 1 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: -804.905475987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8260 -0.3141 -0.1866 7.8345

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0339 -92.0940 -110.3805 0.9055 -0.7513 1.4001

JOB |

Energies

Energy Value Units
SCF Done: -804.905460103 Eh
Zero-point correction 0.250118 Eh
Thermal correction to Energy 0.266537 Eh
Thermal correction to Enthalpy 0.267481 Eh
Thermal correction to Gibbs Free Energy 0.204639 Eh
Sum of electronic and zero-point Energies -804.655343 Eh
Sum of electronic and thermal Energies -804.638923 Eh
Sum of electronic and thermal Enthalpies -804.637979 Eh
Sum of electronic and thermal Free Energies -804.700821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8237 0.4163 0.0042 7.8347

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4191 -91.9978 -110.5079 -0.6898 0.0366 0.0076

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