GENERAL INFO

Title: 000221412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H27BrO2
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: -712.578317384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2587 -1.3525 -1.8289 2.2893

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8777 -120.7663 -116.5762 -4.5879 4.3605 -2.3065

JOB |

Energies

Energy Value Units
SCF Done: -712.578402400 Eh
Zero-point correction 0.385593 Eh
Thermal correction to Energy 0.407696 Eh
Thermal correction to Enthalpy 0.408640 Eh
Thermal correction to Gibbs Free Energy 0.329239 Eh
Sum of electronic and zero-point Energies -712.192809 Eh
Sum of electronic and thermal Energies -712.170706 Eh
Sum of electronic and thermal Enthalpies -712.169762 Eh
Sum of electronic and thermal Free Energies -712.249164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0934 1.6227 1.6121 2.2893

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7889 -120.8679 -112.6529 4.2847 -3.9375 -1.3485

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