GENERAL INFO

Title: 000004653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -464.852248664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3684 0.0001 -1.6653 2.8953

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5781 -50.3717 -63.9687 -0.0089 -6.6545 -0.0117

JOB |

Energies

Energy Value Units
SCF Done: -464.852239392 Eh
Zero-point correction 0.162596 Eh
Thermal correction to Energy 0.172329 Eh
Thermal correction to Enthalpy 0.173274 Eh
Thermal correction to Gibbs Free Energy 0.126862 Eh
Sum of electronic and zero-point Energies -464.689644 Eh
Sum of electronic and thermal Energies -464.679910 Eh
Sum of electronic and thermal Enthalpies -464.678966 Eh
Sum of electronic and thermal Free Energies -464.725377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4075 0.0009 1.6084 2.8954

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7093 -50.3717 -64.2504 -0.0044 -6.5871 -0.0033

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