GENERAL INFO

Title: 000243529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10BrN
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: -416.503041712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7124 0.9763 1.1712 1.6830

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9830 -68.2657 -74.2879 5.9322 3.4908 -5.2736

JOB |

Energies

Energy Value Units
SCF Done: -416.502988912 Eh
Zero-point correction 0.165697 Eh
Thermal correction to Energy 0.176431 Eh
Thermal correction to Enthalpy 0.177375 Eh
Thermal correction to Gibbs Free Energy 0.126653 Eh
Sum of electronic and zero-point Energies -416.337292 Eh
Sum of electronic and thermal Energies -416.326558 Eh
Sum of electronic and thermal Enthalpies -416.325614 Eh
Sum of electronic and thermal Free Energies -416.376336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5089 0.8777 1.3424 1.6827

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9263 -64.5503 -75.4516 2.3683 3.8560 -2.4600

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