GENERAL INFO

Title: 000056026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36738
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: -287.502828288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5930 -0.7026 0.0977 2.6882

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8832 -61.6786 -58.0085 1.6221 -0.8611 -1.1130

JOB |

Energies

Energy Value Units
SCF Done: -287.502809758 Eh
Zero-point correction 0.180586 Eh
Thermal correction to Energy 0.191379 Eh
Thermal correction to Enthalpy 0.192324 Eh
Thermal correction to Gibbs Free Energy 0.141737 Eh
Sum of electronic and zero-point Energies -287.322224 Eh
Sum of electronic and thermal Energies -287.311430 Eh
Sum of electronic and thermal Enthalpies -287.310486 Eh
Sum of electronic and thermal Free Energies -287.361073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6295 0.5587 -0.0046 2.6883

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0928 -60.9949 -58.4170 -0.0393 0.6182 -1.6191

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