GENERAL INFO

Title: 000241649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18Br2N2O2
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: -715.809216612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5026 -7.4485 -1.9369 7.8415

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0734 -125.4217 -127.4338 -1.8601 2.1076 2.5215

JOB |

Energies

Energy Value Units
SCF Done: -715.809194677 Eh
Zero-point correction 0.284694 Eh
Thermal correction to Energy 0.303337 Eh
Thermal correction to Enthalpy 0.304282 Eh
Thermal correction to Gibbs Free Energy 0.232609 Eh
Sum of electronic and zero-point Energies -715.524501 Eh
Sum of electronic and thermal Energies -715.505857 Eh
Sum of electronic and thermal Enthalpies -715.504913 Eh
Sum of electronic and thermal Free Energies -715.576585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5477 7.6074 1.1061 7.8417

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6700 -109.3939 -129.4669 2.5813 -3.3367 4.0062

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