GENERAL INFO

Title: 000247152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16Br2N2O2
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: -638.526117617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2133 -4.9428 1.1713 7.2789

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9764 -113.2446 -109.6826 9.1312 0.7837 -3.3917

JOB |

Energies

Energy Value Units
SCF Done: -638.526113060 Eh
Zero-point correction 0.248685 Eh
Thermal correction to Energy 0.266923 Eh
Thermal correction to Enthalpy 0.267867 Eh
Thermal correction to Gibbs Free Energy 0.195971 Eh
Sum of electronic and zero-point Energies -638.277428 Eh
Sum of electronic and thermal Energies -638.259190 Eh
Sum of electronic and thermal Enthalpies -638.258246 Eh
Sum of electronic and thermal Free Energies -638.330142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4905 4.6240 -1.2061 7.2789

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1822 -106.4893 -110.1035 -14.5549 -2.1989 -6.2955

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