GENERAL INFO

Title: 000299412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14BrNO2
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: -531.154543475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0421 0.0248 -2.3603 2.5803

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4840 -85.5329 -85.1876 -2.7035 2.3156 -1.9628

JOB |

Energies

Energy Value Units
SCF Done: -531.154582546 Eh
Zero-point correction 0.211977 Eh
Thermal correction to Energy 0.226603 Eh
Thermal correction to Enthalpy 0.227547 Eh
Thermal correction to Gibbs Free Energy 0.166245 Eh
Sum of electronic and zero-point Energies -530.942606 Eh
Sum of electronic and thermal Energies -530.927980 Eh
Sum of electronic and thermal Enthalpies -530.927035 Eh
Sum of electronic and thermal Free Energies -530.988338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7609 -1.4545 -1.9922 2.5814

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9870 -80.3653 -86.6839 -6.8474 -0.0097 2.1839

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