GENERAL INFO

Title: 000093654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Br 1 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: -435.966995489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1182 -2.4741 -0.0005 3.9805

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7301 -62.2430 -67.0600 -1.3270 -0.0017 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -435.966953970 Eh
Zero-point correction 0.078572 Eh
Thermal correction to Energy 0.087146 Eh
Thermal correction to Enthalpy 0.088090 Eh
Thermal correction to Gibbs Free Energy 0.043551 Eh
Sum of electronic and zero-point Energies -435.888382 Eh
Sum of electronic and thermal Energies -435.879808 Eh
Sum of electronic and thermal Enthalpies -435.878864 Eh
Sum of electronic and thermal Free Energies -435.923403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6334 -3.6298 -0.0005 3.9804

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0771 -68.4220 -67.0603 -4.3427 -0.0007 -0.0020

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