GENERAL INFO

Title: 000170678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 Br 1 N 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: -355.271735935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3392 0.7690 0.0769 3.4274

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4870 -57.9893 -66.0951 4.1931 0.3880 0.0920

JOB |

Energies

Energy Value Units
SCF Done: -355.271694580 Eh
Zero-point correction 0.120371 Eh
Thermal correction to Energy 0.129356 Eh
Thermal correction to Enthalpy 0.130300 Eh
Thermal correction to Gibbs Free Energy 0.085631 Eh
Sum of electronic and zero-point Energies -355.151324 Eh
Sum of electronic and thermal Energies -355.142339 Eh
Sum of electronic and thermal Enthalpies -355.141395 Eh
Sum of electronic and thermal Free Energies -355.186063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1761 -1.2877 -0.0009 3.4272

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1237 -56.7502 -66.1057 -5.7638 -0.0088 -0.0104

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