GENERAL INFO

Title: 000094759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 Br 1 N 1 O 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: -614.233798963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2837 0.7065 1.1941 2.6721

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2400 -104.2428 -107.5593 -1.6875 6.1174 5.2116

JOB |

Energies

Energy Value Units
SCF Done: -614.233840907 Eh
Zero-point correction 0.342416 Eh
Thermal correction to Energy 0.362119 Eh
Thermal correction to Enthalpy 0.363063 Eh
Thermal correction to Gibbs Free Energy 0.287821 Eh
Sum of electronic and zero-point Energies -613.891425 Eh
Sum of electronic and thermal Energies -613.871722 Eh
Sum of electronic and thermal Enthalpies -613.870778 Eh
Sum of electronic and thermal Free Energies -613.946020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2239 -0.1888 -1.4694 2.6722

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6871 -110.4429 -103.8269 6.5645 3.9532 -6.2389

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