GENERAL INFO

Title: 000244039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10BrNO2
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: -566.832528515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5319 -2.2134 1.6169 3.7315

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0804 -89.0857 -80.6016 -0.9637 -5.7360 -4.5638

JOB |

Energies

Energy Value Units
SCF Done: -566.832548338 Eh
Zero-point correction 0.173689 Eh
Thermal correction to Energy 0.186711 Eh
Thermal correction to Enthalpy 0.187656 Eh
Thermal correction to Gibbs Free Energy 0.133029 Eh
Sum of electronic and zero-point Energies -566.658859 Eh
Sum of electronic and thermal Energies -566.645837 Eh
Sum of electronic and thermal Enthalpies -566.644893 Eh
Sum of electronic and thermal Free Energies -566.699520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2654 1.4053 1.1350 3.7317

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4945 -76.0656 -90.6510 -0.0300 3.6593 -3.7108

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