GENERAL INFO

Title: 000299424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16BrNO
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: -533.319752679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6540 0.5917 -3.8996 3.9981

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4027 -91.5371 -92.4507 -5.2743 -5.5722 3.8428

JOB |

Energies

Energy Value Units
SCF Done: -533.319741710 Eh
Zero-point correction 0.244195 Eh
Thermal correction to Energy 0.258068 Eh
Thermal correction to Enthalpy 0.259012 Eh
Thermal correction to Gibbs Free Energy 0.200443 Eh
Sum of electronic and zero-point Energies -533.075547 Eh
Sum of electronic and thermal Energies -533.061673 Eh
Sum of electronic and thermal Enthalpies -533.060729 Eh
Sum of electronic and thermal Free Energies -533.119299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1620 0.9464 -3.8807 3.9977

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5514 -86.0323 -92.4982 -7.3106 1.5420 -5.4811

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