GENERAL INFO

Title: 000235698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5FN2
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: -478.509259809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7430 3.0773 0.0000 3.5366

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4784 -47.1114 -59.9515 12.5363 -0.0006 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -478.509251206 Eh
Zero-point correction 0.107825 Eh
Thermal correction to Energy 0.114822 Eh
Thermal correction to Enthalpy 0.115766 Eh
Thermal correction to Gibbs Free Energy 0.076251 Eh
Sum of electronic and zero-point Energies -478.401427 Eh
Sum of electronic and thermal Energies -478.394430 Eh
Sum of electronic and thermal Enthalpies -478.393486 Eh
Sum of electronic and thermal Free Energies -478.433000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8011 -3.0437 0.0000 3.5367

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8122 -47.8429 -59.9513 12.8449 0.0006 0.0001

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