GENERAL INFO

Title: 000205668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12BrN
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: -417.722675225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9209 0.8940 -0.1910 3.0606

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1514 -73.7958 -76.2567 -5.0257 1.9939 5.0523

JOB |

Energies

Energy Value Units
SCF Done: -417.722655008 Eh
Zero-point correction 0.188196 Eh
Thermal correction to Energy 0.199866 Eh
Thermal correction to Enthalpy 0.200810 Eh
Thermal correction to Gibbs Free Energy 0.148637 Eh
Sum of electronic and zero-point Energies -417.534459 Eh
Sum of electronic and thermal Energies -417.522789 Eh
Sum of electronic and thermal Enthalpies -417.521845 Eh
Sum of electronic and thermal Free Energies -417.574018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8631 0.9974 0.4195 3.0607

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0726 -72.2419 -77.2577 5.6566 2.8231 -4.4165

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