GENERAL INFO

Title: 000073743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 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: -414.140791910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4265 0.3171 0.0003 3.4412

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1880 -70.3511 -76.8984 3.1775 -0.0025 -0.0039

JOB |

Energies

Energy Value Units
SCF Done: -414.140798348 Eh
Zero-point correction 0.123015 Eh
Thermal correction to Energy 0.131381 Eh
Thermal correction to Enthalpy 0.132325 Eh
Thermal correction to Gibbs Free Energy 0.088422 Eh
Sum of electronic and zero-point Energies -414.017783 Eh
Sum of electronic and thermal Energies -414.009417 Eh
Sum of electronic and thermal Enthalpies -414.008473 Eh
Sum of electronic and thermal Free Energies -414.052376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5833 -2.2733 0.0000 3.4411

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4081 -73.5691 -76.8971 1.5001 0.0000 -0.0001

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