GENERAL INFO

Title: 000123579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91200
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: -435.967214214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6172 -1.4847 -0.0003 2.1954

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4968 -56.8708 -67.0907 -3.4797 -0.0008 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -435.967198547 Eh
Zero-point correction 0.078717 Eh
Thermal correction to Energy 0.087288 Eh
Thermal correction to Enthalpy 0.088232 Eh
Thermal correction to Gibbs Free Energy 0.043638 Eh
Sum of electronic and zero-point Energies -435.888482 Eh
Sum of electronic and thermal Energies -435.879911 Eh
Sum of electronic and thermal Enthalpies -435.878967 Eh
Sum of electronic and thermal Free Energies -435.923561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9470 1.9809 0.0003 2.1956

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7517 -62.2755 -67.0904 14.3499 0.0014 0.0009

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