GENERAL INFO

Title: 000265371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5F6N
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: -884.493246013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5090 -2.9417 -0.7800 3.3969

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1330 -64.3377 -74.9326 3.3901 0.8230 0.9709

JOB |

Energies

Energy Value Units
SCF Done: -884.493249205 Eh
Zero-point correction 0.107698 Eh
Thermal correction to Energy 0.120475 Eh
Thermal correction to Enthalpy 0.121419 Eh
Thermal correction to Gibbs Free Energy 0.067032 Eh
Sum of electronic and zero-point Energies -884.385552 Eh
Sum of electronic and thermal Energies -884.372774 Eh
Sum of electronic and thermal Enthalpies -884.371830 Eh
Sum of electronic and thermal Free Energies -884.426217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3894 3.0310 0.6489 3.3968

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4071 -63.7336 -75.0454 -2.6796 -0.5284 0.4205

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