GENERAL INFO

Title: 000264811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13BrN2
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: -511.041826008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1609 0.1650 -0.0935 6.1638

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7757 -79.3068 -88.9103 1.7691 -0.0975 -0.3849

JOB |

Energies

Energy Value Units
SCF Done: -511.041779409 Eh
Zero-point correction 0.211822 Eh
Thermal correction to Energy 0.224413 Eh
Thermal correction to Enthalpy 0.225357 Eh
Thermal correction to Gibbs Free Energy 0.172226 Eh
Sum of electronic and zero-point Energies -510.829958 Eh
Sum of electronic and thermal Energies -510.817366 Eh
Sum of electronic and thermal Enthalpies -510.816422 Eh
Sum of electronic and thermal Free Energies -510.869553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1610 -0.1494 0.0966 6.1636

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3631 -79.5295 -88.9193 -2.4582 0.0814 0.3911

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