GENERAL INFO

Title: 000154903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 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: -426.919545021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0661 -1.1758 -0.0005 2.3773

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8413 -89.6424 -91.2946 -1.0246 -0.0016 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -426.919579655 Eh
Zero-point correction 0.112614 Eh
Thermal correction to Energy 0.122548 Eh
Thermal correction to Enthalpy 0.123492 Eh
Thermal correction to Gibbs Free Energy 0.074790 Eh
Sum of electronic and zero-point Energies -426.806965 Eh
Sum of electronic and thermal Energies -426.797032 Eh
Sum of electronic and thermal Enthalpies -426.796088 Eh
Sum of electronic and thermal Free Energies -426.844790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3743 0.1249 0.0001 2.3776

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9052 -86.9309 -91.2945 -6.9539 0.0001 0.0000

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