GENERAL INFO

Title: 000292001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9BrN2
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: -394.482332169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7639 -1.5540 -0.0109 2.3508

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9792 -69.0419 -71.4340 3.5045 -0.6948 -0.0861

JOB |

Energies

Energy Value Units
SCF Done: -394.482321869 Eh
Zero-point correction 0.148073 Eh
Thermal correction to Energy 0.157991 Eh
Thermal correction to Enthalpy 0.158935 Eh
Thermal correction to Gibbs Free Energy 0.112008 Eh
Sum of electronic and zero-point Energies -394.334249 Eh
Sum of electronic and thermal Energies -394.324331 Eh
Sum of electronic and thermal Enthalpies -394.323387 Eh
Sum of electronic and thermal Free Energies -394.370314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6510 2.2586 -0.0174 2.3506

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5328 -58.2390 -71.4543 -8.8837 0.0777 -0.0639

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