GENERAL INFO

Title: 000258580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4HBr3N2
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: -302.284466663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0055 2.4762 0.0006 2.4762

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1418 -74.5802 -79.1737 0.0195 0.0000 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -302.284466690 Eh
Zero-point correction 0.043796 Eh
Thermal correction to Energy 0.052473 Eh
Thermal correction to Enthalpy 0.053417 Eh
Thermal correction to Gibbs Free Energy 0.006136 Eh
Sum of electronic and zero-point Energies -302.240671 Eh
Sum of electronic and thermal Energies -302.231994 Eh
Sum of electronic and thermal Enthalpies -302.231050 Eh
Sum of electronic and thermal Free Energies -302.278331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -2.4762 0.0000 2.4762

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1419 -74.5330 -79.1737 0.0024 0.0001 -0.0001

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