GENERAL INFO

Title: 000079754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 Br 1 F 3 O 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: -769.755491341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3263 -0.0077 1.0973 2.5721

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8493 -78.0561 -96.0137 0.0034 -0.8847 0.0300

JOB |

Energies

Energy Value Units
SCF Done: -769.755499680 Eh
Zero-point correction 0.103974 Eh
Thermal correction to Energy 0.115139 Eh
Thermal correction to Enthalpy 0.116083 Eh
Thermal correction to Gibbs Free Energy 0.064449 Eh
Sum of electronic and zero-point Energies -769.651525 Eh
Sum of electronic and thermal Energies -769.640361 Eh
Sum of electronic and thermal Enthalpies -769.639416 Eh
Sum of electronic and thermal Free Energies -769.691051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3006 0.0064 -1.1499 2.5720

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2293 -78.0561 -95.9869 -0.0089 1.9624 0.0035

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