GENERAL INFO

Title: 000262988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12BrNO2
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: -606.002230368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9960 -0.0002 0.0046 2.9960

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4457 -77.6820 -96.1226 -0.0016 -0.0142 -1.5623

JOB |

Energies

Energy Value Units
SCF Done: -606.002221494 Eh
Zero-point correction 0.199324 Eh
Thermal correction to Energy 0.214557 Eh
Thermal correction to Enthalpy 0.215501 Eh
Thermal correction to Gibbs Free Energy 0.156253 Eh
Sum of electronic and zero-point Energies -605.802898 Eh
Sum of electronic and thermal Energies -605.787665 Eh
Sum of electronic and thermal Enthalpies -605.786721 Eh
Sum of electronic and thermal Free Energies -605.845968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9959 0.0006 -0.0030 2.9959

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0517 -77.9039 -95.9011 -0.0036 0.0076 -2.5445

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