GENERAL INFO

Title: 000292968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10BrN
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: -378.493140188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7901 0.2499 -0.0065 3.7983

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6893 -61.2866 -74.1098 6.6577 0.0191 0.0342

JOB |

Energies

Energy Value Units
SCF Done: -378.493133305 Eh
Zero-point correction 0.159447 Eh
Thermal correction to Energy 0.170272 Eh
Thermal correction to Enthalpy 0.171216 Eh
Thermal correction to Gibbs Free Energy 0.122906 Eh
Sum of electronic and zero-point Energies -378.333686 Eh
Sum of electronic and thermal Energies -378.322861 Eh
Sum of electronic and thermal Enthalpies -378.321917 Eh
Sum of electronic and thermal Free Energies -378.370228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7219 -0.7559 -0.0068 3.7979

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6763 -58.2641 -74.1095 5.3803 0.0110 0.0254

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