GENERAL INFO

Title: 000280799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176330
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: -417.737152739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6510 -2.1719 0.0003 3.4271

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5799 -74.9553 -81.1470 -0.0937 -0.0012 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -417.737186027 Eh
Zero-point correction 0.187817 Eh
Thermal correction to Energy 0.199807 Eh
Thermal correction to Enthalpy 0.200751 Eh
Thermal correction to Gibbs Free Energy 0.149149 Eh
Sum of electronic and zero-point Energies -417.549369 Eh
Sum of electronic and thermal Energies -417.537379 Eh
Sum of electronic and thermal Enthalpies -417.536435 Eh
Sum of electronic and thermal Free Energies -417.588037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1533 1.3418 0.0005 3.4269

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4508 -71.9688 -81.1478 -2.1087 0.0025 -0.0001

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