GENERAL INFO

Title: 000009448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6061
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: -804.897891337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3211 -0.5849 2.0071 3.9243

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7417 -106.2822 -102.6133 -3.5088 8.5663 -5.9035

JOB |

Energies

Energy Value Units
SCF Done: -804.897853679 Eh
Zero-point correction 0.249750 Eh
Thermal correction to Energy 0.266329 Eh
Thermal correction to Enthalpy 0.267274 Eh
Thermal correction to Gibbs Free Energy 0.203666 Eh
Sum of electronic and zero-point Energies -804.648104 Eh
Sum of electronic and thermal Energies -804.631524 Eh
Sum of electronic and thermal Enthalpies -804.630580 Eh
Sum of electronic and thermal Free Energies -804.694187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2528 -2.1249 0.5530 3.9245

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5977 -97.6017 -110.2535 -9.8395 2.3894 0.8971

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