GENERAL INFO

Title: 000136512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -285.106045943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9290 -0.2129 -0.4768 2.9752

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0423 -55.2758 -55.8545 -0.4581 0.0359 0.0947

JOB |

Energies

Energy Value Units
SCF Done: -285.106014443 Eh
Zero-point correction 0.140902 Eh
Thermal correction to Energy 0.147301 Eh
Thermal correction to Enthalpy 0.148245 Eh
Thermal correction to Gibbs Free Energy 0.109183 Eh
Sum of electronic and zero-point Energies -284.965113 Eh
Sum of electronic and thermal Energies -284.958714 Eh
Sum of electronic and thermal Enthalpies -284.957770 Eh
Sum of electronic and thermal Free Energies -284.996832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9406 -0.1617 -0.4229 2.9752

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9198 -55.2707 -55.8529 -0.2251 0.5717 0.0996

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