GENERAL INFO

Title: 000144881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79726
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: -285.057960233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0762 -0.0001 0.0616 3.0768

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5656 -55.5651 -56.4985 -0.0004 0.3808 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -285.057954380 Eh
Zero-point correction 0.139220 Eh
Thermal correction to Energy 0.146027 Eh
Thermal correction to Enthalpy 0.146971 Eh
Thermal correction to Gibbs Free Energy 0.107192 Eh
Sum of electronic and zero-point Energies -284.918735 Eh
Sum of electronic and thermal Energies -284.911927 Eh
Sum of electronic and thermal Enthalpies -284.910983 Eh
Sum of electronic and thermal Free Energies -284.950763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0765 0.0000 -0.0417 3.0768

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0412 -55.5651 -56.4944 0.0000 -0.3098 0.0000

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