GENERAL INFO

Title: 000074870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Br 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: -321.974993172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8115 1.1256 -0.1441 2.1376

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6555 -55.0865 -67.7997 -3.1168 0.0214 -0.8092

JOB |

Energies

Energy Value Units
SCF Done: -321.974984767 Eh
Zero-point correction 0.121085 Eh
Thermal correction to Energy 0.129348 Eh
Thermal correction to Enthalpy 0.130293 Eh
Thermal correction to Gibbs Free Energy 0.086623 Eh
Sum of electronic and zero-point Energies -321.853900 Eh
Sum of electronic and thermal Energies -321.845636 Eh
Sum of electronic and thermal Enthalpies -321.844692 Eh
Sum of electronic and thermal Free Energies -321.888361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0226 0.6916 -0.0023 2.1376

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5923 -53.6781 -67.8562 -0.4442 0.0095 0.0106

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