GENERAL INFO

Title: 000118939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89352
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: -435.968122958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1314 0.6708 0.0002 3.2024

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4613 -57.1070 -67.0637 -3.5019 0.0009 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -435.968126628 Eh
Zero-point correction 0.078578 Eh
Thermal correction to Energy 0.087151 Eh
Thermal correction to Enthalpy 0.088095 Eh
Thermal correction to Gibbs Free Energy 0.043556 Eh
Sum of electronic and zero-point Energies -435.889549 Eh
Sum of electronic and thermal Energies -435.880976 Eh
Sum of electronic and thermal Enthalpies -435.880032 Eh
Sum of electronic and thermal Free Energies -435.924570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0640 -0.9328 -0.0002 3.2028

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4846 -67.2011 -67.0643 13.9579 0.0008 -0.0004

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