GENERAL INFO

Title: 000209236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -417.717617718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8959 2.7988 1.8376 3.4660

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4502 -84.5631 -71.6826 -2.4355 3.3948 -3.4945

JOB |

Energies

Energy Value Units
SCF Done: -417.717608732 Eh
Zero-point correction 0.188967 Eh
Thermal correction to Energy 0.200529 Eh
Thermal correction to Enthalpy 0.201473 Eh
Thermal correction to Gibbs Free Energy 0.149006 Eh
Sum of electronic and zero-point Energies -417.528642 Eh
Sum of electronic and thermal Energies -417.517080 Eh
Sum of electronic and thermal Enthalpies -417.516136 Eh
Sum of electronic and thermal Free Energies -417.568603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6557 2.1421 -0.6124 3.4664

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7288 -80.1017 -71.1117 -3.1497 1.3963 -4.4916

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