GENERAL INFO

Title: 000012369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -288.729268682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7706 -0.9752 0.0314 2.9374

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7191 -61.3700 -60.8342 -3.6459 0.1815 0.0368

JOB |

Energies

Energy Value Units
SCF Done: -288.729268143 Eh
Zero-point correction 0.204658 Eh
Thermal correction to Energy 0.215799 Eh
Thermal correction to Enthalpy 0.216743 Eh
Thermal correction to Gibbs Free Energy 0.165513 Eh
Sum of electronic and zero-point Energies -288.524610 Eh
Sum of electronic and thermal Energies -288.513469 Eh
Sum of electronic and thermal Enthalpies -288.512525 Eh
Sum of electronic and thermal Free Energies -288.563755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8054 0.8703 0.0011 2.9373

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1861 -61.0162 -60.8324 1.5684 0.0010 0.0013

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