GENERAL INFO

Title: 000237584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24Br2N2O2
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: -833.559220424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 -1.7328 -0.0036 1.7328

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8482 -147.9774 -147.6102 -0.0609 23.9815 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -833.559120927 Eh
Zero-point correction 0.366434 Eh
Thermal correction to Energy 0.390125 Eh
Thermal correction to Enthalpy 0.391070 Eh
Thermal correction to Gibbs Free Energy 0.308236 Eh
Sum of electronic and zero-point Energies -833.192687 Eh
Sum of electronic and thermal Energies -833.168996 Eh
Sum of electronic and thermal Enthalpies -833.168051 Eh
Sum of electronic and thermal Free Energies -833.250885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 -1.7312 -0.0002 1.7312

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0404 -149.9947 -142.4165 0.0098 23.5033 0.0017

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