GENERAL INFO

Title: 000097027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -453.414829871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3927 1.9523 -0.0008 1.9914

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2267 -67.2439 -86.2322 -7.5861 0.0030 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -453.414842296 Eh
Zero-point correction 0.151561 Eh
Thermal correction to Energy 0.161488 Eh
Thermal correction to Enthalpy 0.162432 Eh
Thermal correction to Gibbs Free Energy 0.115524 Eh
Sum of electronic and zero-point Energies -453.263282 Eh
Sum of electronic and thermal Energies -453.253355 Eh
Sum of electronic and thermal Enthalpies -453.252410 Eh
Sum of electronic and thermal Free Energies -453.299318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0031 1.9915 0.0008 1.9915

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0991 -63.6962 -86.2336 4.6417 0.0016 0.0039

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