GENERAL INFO

Title: 000066649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39245
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: -425.597540436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0447 2.2501 -0.2244 2.2617

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8858 -50.7463 -54.8475 4.0218 -1.6823 0.5584

JOB |

Energies

Energy Value Units
SCF Done: -425.597536041 Eh
Zero-point correction 0.134309 Eh
Thermal correction to Energy 0.142851 Eh
Thermal correction to Enthalpy 0.143796 Eh
Thermal correction to Gibbs Free Energy 0.100826 Eh
Sum of electronic and zero-point Energies -425.463227 Eh
Sum of electronic and thermal Energies -425.454685 Eh
Sum of electronic and thermal Enthalpies -425.453740 Eh
Sum of electronic and thermal Free Energies -425.496710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0347 -2.2598 -0.0844 2.2616

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8203 -50.9593 -54.7859 3.7905 1.3046 -0.8494

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