GENERAL INFO

Title: 000261177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14Br2N2O2
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: -637.192312075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5286 0.2280 5.5769 5.6065

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3769 -108.3286 -107.1002 0.2128 -4.3688 -0.5801

JOB |

Energies

Energy Value Units
SCF Done: -637.192347301 Eh
Zero-point correction 0.221063 Eh
Thermal correction to Energy 0.239243 Eh
Thermal correction to Enthalpy 0.240187 Eh
Thermal correction to Gibbs Free Energy 0.168900 Eh
Sum of electronic and zero-point Energies -636.971284 Eh
Sum of electronic and thermal Energies -636.953104 Eh
Sum of electronic and thermal Enthalpies -636.952160 Eh
Sum of electronic and thermal Free Energies -637.023448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9167 -0.7611 5.4790 5.6071

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7845 -107.9677 -99.3151 0.9676 4.5633 -1.1569

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