GENERAL INFO

Title: 000299388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11BrN2O
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: -432.795367381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1651 3.2769 -3.2417 4.6123

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8725 -72.5152 -71.8825 -5.8378 -5.5650 1.8557

JOB |

Energies

Energy Value Units
SCF Done: -432.795322264 Eh
Zero-point correction 0.168078 Eh
Thermal correction to Energy 0.179445 Eh
Thermal correction to Enthalpy 0.180390 Eh
Thermal correction to Gibbs Free Energy 0.128501 Eh
Sum of electronic and zero-point Energies -432.627244 Eh
Sum of electronic and thermal Energies -432.615877 Eh
Sum of electronic and thermal Enthalpies -432.614933 Eh
Sum of electronic and thermal Free Energies -432.666822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6857 1.7393 -4.2162 4.6121

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8468 -65.6318 -71.7438 -7.1049 -5.8661 -1.3143

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