GENERAL INFO

Title: 000252018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16BrNO
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: -495.261296862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8023 0.5497 1.2479 1.5821

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7901 -82.7738 -90.7464 -4.6916 3.7842 5.1955

JOB |

Energies

Energy Value Units
SCF Done: -495.261285384 Eh
Zero-point correction 0.234856 Eh
Thermal correction to Energy 0.249968 Eh
Thermal correction to Enthalpy 0.250912 Eh
Thermal correction to Gibbs Free Energy 0.191116 Eh
Sum of electronic and zero-point Energies -495.026429 Eh
Sum of electronic and thermal Energies -495.011317 Eh
Sum of electronic and thermal Enthalpies -495.010373 Eh
Sum of electronic and thermal Free Energies -495.070169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7405 -0.3266 1.3590 1.5817

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8666 -90.2550 -83.3828 -6.6442 1.1064 5.6925

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