GENERAL INFO

Title: 000154785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 F 2 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: -753.123225684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0368 0.0242 0.0000 1.0370

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2772 -86.0358 -93.7529 -7.2854 0.0004 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -753.123214685 Eh
Zero-point correction 0.162534 Eh
Thermal correction to Energy 0.173893 Eh
Thermal correction to Enthalpy 0.174837 Eh
Thermal correction to Gibbs Free Energy 0.125148 Eh
Sum of electronic and zero-point Energies -752.960681 Eh
Sum of electronic and thermal Energies -752.949322 Eh
Sum of electronic and thermal Enthalpies -752.948378 Eh
Sum of electronic and thermal Free Energies -752.998067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0370 0.0019 0.0000 1.0370

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5210 -85.7233 -93.7531 -7.2883 0.0004 -0.0004

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