GENERAL INFO

Title: 000068503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -323.200666012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2110 -0.9211 0.0480 2.3956

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6325 -57.2803 -66.7347 2.5103 0.1514 -0.0174

JOB |

Energies

Energy Value Units
SCF Done: -323.200633510 Eh
Zero-point correction 0.142866 Eh
Thermal correction to Energy 0.152275 Eh
Thermal correction to Enthalpy 0.153219 Eh
Thermal correction to Gibbs Free Energy 0.106984 Eh
Sum of electronic and zero-point Energies -323.057768 Eh
Sum of electronic and thermal Energies -323.048359 Eh
Sum of electronic and thermal Enthalpies -323.047414 Eh
Sum of electronic and thermal Free Energies -323.093649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3309 0.5511 0.0569 2.3958

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0818 -56.5052 -66.7338 0.9992 -0.2159 0.0026

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