GENERAL INFO

Title: 000191881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 Br 1 N 2 O 2
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: -585.176385683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1304 0.1677 1.3700 1.3864

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1029 -96.6273 -92.3359 -13.8123 2.7941 -3.3107

JOB |

Energies

Energy Value Units
SCF Done: -585.176365852 Eh
Zero-point correction 0.202945 Eh
Thermal correction to Energy 0.218614 Eh
Thermal correction to Enthalpy 0.219558 Eh
Thermal correction to Gibbs Free Energy 0.157432 Eh
Sum of electronic and zero-point Energies -584.973421 Eh
Sum of electronic and thermal Energies -584.957752 Eh
Sum of electronic and thermal Enthalpies -584.956807 Eh
Sum of electronic and thermal Free Energies -585.018934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5371 0.0747 -1.2766 1.3870

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4815 -85.0912 -93.7435 14.2055 1.0391 0.5732

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