GENERAL INFO

Title: 000016992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -287.532850215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8205 0.2515 1.2955 3.1139

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8804 -58.6896 -59.1922 0.0168 -2.5576 0.0492

JOB |

Energies

Energy Value Units
SCF Done: -287.532830171 Eh
Zero-point correction 0.185742 Eh
Thermal correction to Energy 0.194184 Eh
Thermal correction to Enthalpy 0.195129 Eh
Thermal correction to Gibbs Free Energy 0.151554 Eh
Sum of electronic and zero-point Energies -287.347088 Eh
Sum of electronic and thermal Energies -287.338646 Eh
Sum of electronic and thermal Enthalpies -287.337702 Eh
Sum of electronic and thermal Free Energies -287.381277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9569 0.2350 0.9477 3.1139

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0929 -58.6865 -58.5490 0.3254 -0.2197 0.0858

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