GENERAL INFO

Title: 000292447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16BrNO2
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: -722.629418772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0743 4.4556 0.8916 4.5445

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6885 -108.4322 -117.0398 0.2905 -11.2815 4.1162

JOB |

Energies

Energy Value Units
SCF Done: -722.629426701 Eh
Zero-point correction 0.262972 Eh
Thermal correction to Energy 0.281211 Eh
Thermal correction to Enthalpy 0.282155 Eh
Thermal correction to Gibbs Free Energy 0.213400 Eh
Sum of electronic and zero-point Energies -722.366455 Eh
Sum of electronic and thermal Energies -722.348215 Eh
Sum of electronic and thermal Enthalpies -722.347271 Eh
Sum of electronic and thermal Free Energies -722.416027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5055 4.5077 0.2790 4.5446

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7581 -105.8067 -117.0677 4.0440 -10.6765 4.1358

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