GENERAL INFO

Title: 000271187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12ClN2O5P
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: -1673.86195123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3044 9.0024 -3.6654 9.8072

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6040 -124.4544 -133.7437 -4.5497 9.6688 5.2280

JOB |

Energies

Energy Value Units
SCF Done: -1673.86192886 Eh
Zero-point correction 0.220202 Eh
Thermal correction to Energy 0.239044 Eh
Thermal correction to Enthalpy 0.239988 Eh
Thermal correction to Gibbs Free Energy 0.170732 Eh
Sum of electronic and zero-point Energies -1673.641727 Eh
Sum of electronic and thermal Energies -1673.622885 Eh
Sum of electronic and thermal Enthalpies -1673.621941 Eh
Sum of electronic and thermal Free Energies -1673.691197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2711 -2.9839 -9.2552 9.8070

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0761 -123.6589 -131.7444 3.8371 -10.5129 5.3503

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