GENERAL INFO

Title: 000219638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12BrNO3
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: -681.204938048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8243 3.2952 0.6981 4.3957

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4003 -101.3664 -100.0578 -8.6816 -1.7534 -0.0485

JOB |

Energies

Energy Value Units
SCF Done: -681.204946193 Eh
Zero-point correction 0.204330 Eh
Thermal correction to Energy 0.219069 Eh
Thermal correction to Enthalpy 0.220013 Eh
Thermal correction to Gibbs Free Energy 0.161404 Eh
Sum of electronic and zero-point Energies -681.000616 Eh
Sum of electronic and thermal Energies -680.985877 Eh
Sum of electronic and thermal Enthalpies -680.984933 Eh
Sum of electronic and thermal Free Energies -681.043542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5856 -4.0995 0.0039 4.3955

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6969 -106.9554 -100.0943 2.8881 -0.0229 -0.0006

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