GENERAL INFO

Title: 000139110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 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: -121.216084636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 2.3588 1.2243 2.6576

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3385 -39.6253 -44.7136 -0.0005 0.0001 -0.4874

JOB |

Energies

Energy Value Units
SCF Done: -121.216093994 Eh
Zero-point correction 0.042018 Eh
Thermal correction to Energy 0.047440 Eh
Thermal correction to Enthalpy 0.048384 Eh
Thermal correction to Gibbs Free Energy 0.010821 Eh
Sum of electronic and zero-point Energies -121.174076 Eh
Sum of electronic and thermal Energies -121.168654 Eh
Sum of electronic and thermal Enthalpies -121.167710 Eh
Sum of electronic and thermal Free Energies -121.205273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.2923 1.3446 2.6575

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3385 -37.3242 -44.9701 0.0000 0.0000 0.2546

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