GENERAL INFO

Title: 000286255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9BrN2
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: -508.675942994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6689 2.2402 0.1144 2.3407

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7540 -90.7089 -87.2670 10.0964 -1.7155 -1.4285

JOB |

Energies

Energy Value Units
SCF Done: -508.675976637 Eh
Zero-point correction 0.165443 Eh
Thermal correction to Energy 0.175923 Eh
Thermal correction to Enthalpy 0.176868 Eh
Thermal correction to Gibbs Free Energy 0.127925 Eh
Sum of electronic and zero-point Energies -508.510534 Eh
Sum of electronic and thermal Energies -508.500053 Eh
Sum of electronic and thermal Enthalpies -508.499109 Eh
Sum of electronic and thermal Free Energies -508.548052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5782 1.7281 0.0074 2.3403

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0623 -77.9559 -87.4319 -11.9911 0.0050 -0.0036

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