GENERAL INFO

Title: 000067326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 F 1 N 1
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: -425.599308268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9793 -0.0002 0.2945 1.0226

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2190 -43.9982 -53.0430 -0.0005 1.0556 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -425.599310436 Eh
Zero-point correction 0.134615 Eh
Thermal correction to Energy 0.142943 Eh
Thermal correction to Enthalpy 0.143887 Eh
Thermal correction to Gibbs Free Energy 0.101056 Eh
Sum of electronic and zero-point Energies -425.464695 Eh
Sum of electronic and thermal Energies -425.456368 Eh
Sum of electronic and thermal Enthalpies -425.455424 Eh
Sum of electronic and thermal Free Energies -425.498254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9817 -0.0002 0.2865 1.0226

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2635 -43.9982 -53.0759 -0.0010 1.1361 0.0003

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