GENERAL INFO

Title: 000074951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Br 1 F 1 O 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: -687.772761326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9436 1.6436 -0.0005 1.8952

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9087 -108.8744 -94.1901 -5.7415 0.0152 0.0182

JOB |

Energies

Energy Value Units
SCF Done: -687.772715253 Eh
Zero-point correction 0.168466 Eh
Thermal correction to Energy 0.181238 Eh
Thermal correction to Enthalpy 0.182183 Eh
Thermal correction to Gibbs Free Energy 0.126763 Eh
Sum of electronic and zero-point Energies -687.604249 Eh
Sum of electronic and thermal Energies -687.591477 Eh
Sum of electronic and thermal Enthalpies -687.590533 Eh
Sum of electronic and thermal Free Energies -687.645952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7480 -1.7415 -0.0026 1.8953

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9780 -110.8632 -94.1898 -3.9801 -0.0180 -0.0398

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