GENERAL INFO

Title: 000257810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13BrN2
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: -777.475724180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8483 0.0008 -3.1277 4.2303

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3706 -116.3284 -123.9124 0.0110 -14.4044 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -777.475783273 Eh
Zero-point correction 0.254487 Eh
Thermal correction to Energy 0.270265 Eh
Thermal correction to Enthalpy 0.271209 Eh
Thermal correction to Gibbs Free Energy 0.209008 Eh
Sum of electronic and zero-point Energies -777.221296 Eh
Sum of electronic and thermal Energies -777.205518 Eh
Sum of electronic and thermal Enthalpies -777.204574 Eh
Sum of electronic and thermal Free Energies -777.266775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9822 3.7373 -0.0033 4.2304

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7536 -113.8688 -116.3282 12.4152 -0.0078 0.0065

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