GENERAL INFO

Title: 000139472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -286.334649019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9612 0.0000 -0.1129 2.9633

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5084 -57.2813 -57.7897 -0.0002 -0.2488 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -286.334648292 Eh
Zero-point correction 0.163954 Eh
Thermal correction to Energy 0.171201 Eh
Thermal correction to Enthalpy 0.172145 Eh
Thermal correction to Gibbs Free Energy 0.131493 Eh
Sum of electronic and zero-point Energies -286.170694 Eh
Sum of electronic and thermal Energies -286.163447 Eh
Sum of electronic and thermal Enthalpies -286.162503 Eh
Sum of electronic and thermal Free Energies -286.203155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9632 0.0000 -0.0185 2.9633

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5006 -57.2815 -57.7814 -0.0001 0.0239 0.0001

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