GENERAL INFO

Title: 000017020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 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: -184.590095476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6736 0.5438 -0.0015 1.7598

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4329 -37.2444 -38.0949 1.6441 0.0143 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -184.590097149 Eh
Zero-point correction 0.063755 Eh
Thermal correction to Energy 0.069558 Eh
Thermal correction to Enthalpy 0.070502 Eh
Thermal correction to Gibbs Free Energy 0.032934 Eh
Sum of electronic and zero-point Energies -184.526342 Eh
Sum of electronic and thermal Energies -184.520539 Eh
Sum of electronic and thermal Enthalpies -184.519595 Eh
Sum of electronic and thermal Free Energies -184.557163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6808 -0.5213 0.0026 1.7598

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8648 -37.2182 -38.0950 -2.1177 0.0062 0.0008

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