GENERAL INFO

Title: 000255026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10BrN
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: -568.785838562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7120 1.2453 -0.0057 2.1170

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9756 -86.5391 -103.4540 6.7675 -0.0279 -0.0035

JOB |

Energies

Energy Value Units
SCF Done: -568.785831055 Eh
Zero-point correction 0.191234 Eh
Thermal correction to Energy 0.203427 Eh
Thermal correction to Enthalpy 0.204371 Eh
Thermal correction to Gibbs Free Energy 0.152348 Eh
Sum of electronic and zero-point Energies -568.594597 Eh
Sum of electronic and thermal Energies -568.582404 Eh
Sum of electronic and thermal Enthalpies -568.581460 Eh
Sum of electronic and thermal Free Energies -568.633483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3757 1.6091 -0.0057 2.1170

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7659 -81.7904 -103.4537 7.6380 -0.0223 -0.0123

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