GENERAL INFO

Title: 000264168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H9BrN2O
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: -812.134790779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3991 0.3128 0.0005 0.5071

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3125 -131.5970 -118.9315 -0.3724 -0.0036 0.0062

JOB |

Energies

Energy Value Units
SCF Done: -812.134790449 Eh
Zero-point correction 0.205472 Eh
Thermal correction to Energy 0.219765 Eh
Thermal correction to Enthalpy 0.220709 Eh
Thermal correction to Gibbs Free Energy 0.162500 Eh
Sum of electronic and zero-point Energies -811.929318 Eh
Sum of electronic and thermal Energies -811.915026 Eh
Sum of electronic and thermal Enthalpies -811.914082 Eh
Sum of electronic and thermal Free Energies -811.972290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3780 -0.3374 -0.0001 0.5067

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6497 -131.1292 -118.9319 -2.6794 0.0042 0.0239

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