GENERAL INFO

Title: 000222277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10BrNO
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: -491.705115062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5612 -4.7869 -0.0043 5.4290

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5909 -75.9259 -83.3831 8.0276 0.0067 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -491.705060806 Eh
Zero-point correction 0.169235 Eh
Thermal correction to Energy 0.180779 Eh
Thermal correction to Enthalpy 0.181723 Eh
Thermal correction to Gibbs Free Energy 0.130310 Eh
Sum of electronic and zero-point Energies -491.535825 Eh
Sum of electronic and thermal Energies -491.524282 Eh
Sum of electronic and thermal Enthalpies -491.523338 Eh
Sum of electronic and thermal Free Energies -491.574750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0626 4.4828 -0.0002 5.4291

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7194 -77.3367 -83.3818 -13.1331 0.0008 0.0003

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