GENERAL INFO

Title: 000008208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 29 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: -563.485514956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7949 -1.1557 0.0845 3.0256

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5464 -108.1404 -105.5943 8.8398 -0.7851 0.2137

JOB |

Energies

Energy Value Units
SCF Done: -563.485594602 Eh
Zero-point correction 0.400145 Eh
Thermal correction to Energy 0.420952 Eh
Thermal correction to Enthalpy 0.421897 Eh
Thermal correction to Gibbs Free Energy 0.346100 Eh
Sum of electronic and zero-point Energies -563.085450 Eh
Sum of electronic and thermal Energies -563.064642 Eh
Sum of electronic and thermal Enthalpies -563.063698 Eh
Sum of electronic and thermal Free Energies -563.139495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8174 1.1030 -0.0012 3.0256

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5626 -107.6556 -105.5767 -5.9671 -0.0006 -0.0002

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