GENERAL INFO

Title: 000137526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 Br 1 N 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: -380.857989238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7855 0.0012 -1.1962 3.9701

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0908 -68.3134 -72.4143 0.0010 -1.3838 0.0049

JOB |

Energies

Energy Value Units
SCF Done: -380.857984280 Eh
Zero-point correction 0.208443 Eh
Thermal correction to Energy 0.218049 Eh
Thermal correction to Enthalpy 0.218994 Eh
Thermal correction to Gibbs Free Energy 0.173086 Eh
Sum of electronic and zero-point Energies -380.649542 Eh
Sum of electronic and thermal Energies -380.639935 Eh
Sum of electronic and thermal Enthalpies -380.638991 Eh
Sum of electronic and thermal Free Energies -380.684898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7957 0.0000 1.1634 3.9700

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2339 -68.3135 -72.3668 0.0000 0.2232 0.0000

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