GENERAL INFO

Title: 000290495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14BrCl2N2O2P
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: -1770.85003818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4700 -0.1470 -0.4361 3.5004

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2634 -135.8110 -112.1346 10.2149 -9.6800 2.9552

JOB |

Energies

Energy Value Units
SCF Done: -1770.84992499 Eh
Zero-point correction 0.211045 Eh
Thermal correction to Energy 0.229765 Eh
Thermal correction to Enthalpy 0.230710 Eh
Thermal correction to Gibbs Free Energy 0.157349 Eh
Sum of electronic and zero-point Energies -1770.638880 Eh
Sum of electronic and thermal Energies -1770.620159 Eh
Sum of electronic and thermal Enthalpies -1770.619215 Eh
Sum of electronic and thermal Free Energies -1770.692576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4743 -0.3775 -0.1926 3.5001

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7687 -126.9769 -116.3282 -13.8774 -0.5193 12.6923

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