GENERAL INFO

Title: 000069369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 Br 2 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: -273.485232369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.9046 0.0000 0.9046

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0303 -66.0330 -66.8895 -0.0008 -0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -273.485232366 Eh
Zero-point correction 0.066503 Eh
Thermal correction to Energy 0.073759 Eh
Thermal correction to Enthalpy 0.074704 Eh
Thermal correction to Gibbs Free Energy 0.032030 Eh
Sum of electronic and zero-point Energies -273.418730 Eh
Sum of electronic and thermal Energies -273.411473 Eh
Sum of electronic and thermal Enthalpies -273.410529 Eh
Sum of electronic and thermal Free Energies -273.453202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.9046 0.0000 0.9046

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0302 -67.1579 -66.8895 0.0004 -0.0002 0.0000

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