GENERAL INFO

Title: 000055959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 Br 1 Cl 1 F 3 N 2
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: -1227.49890431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5734 2.5489 -0.0015 2.6126

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6649 -96.7903 -109.3284 5.9332 -0.0100 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1227.49890967 Eh
Zero-point correction 0.126376 Eh
Thermal correction to Energy 0.140174 Eh
Thermal correction to Enthalpy 0.141118 Eh
Thermal correction to Gibbs Free Energy 0.084457 Eh
Sum of electronic and zero-point Energies -1227.372534 Eh
Sum of electronic and thermal Energies -1227.358736 Eh
Sum of electronic and thermal Enthalpies -1227.357792 Eh
Sum of electronic and thermal Free Energies -1227.414453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8814 -2.4593 0.0006 2.6125

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3457 -96.5810 -109.3289 -4.8266 0.0022 -0.0013

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