GENERAL INFO

Title: 000246695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11BrN2
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: -738.138531744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6691 -5.8124 -2.4443 6.3408

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7061 -134.8000 -110.3024 -1.4900 1.1117 -1.9499

JOB |

Energies

Energy Value Units
SCF Done: -738.138610731 Eh
Zero-point correction 0.220189 Eh
Thermal correction to Energy 0.237212 Eh
Thermal correction to Enthalpy 0.238156 Eh
Thermal correction to Gibbs Free Energy 0.172594 Eh
Sum of electronic and zero-point Energies -737.918422 Eh
Sum of electronic and thermal Energies -737.901399 Eh
Sum of electronic and thermal Enthalpies -737.900455 Eh
Sum of electronic and thermal Free Energies -737.966016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6903 -6.0109 -1.1039 6.3409

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1523 -133.6683 -110.8770 0.6701 4.6446 4.5910

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