GENERAL INFO

Title: 000200974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 Cl 1 N 1 O 5 P 1
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: -1776.79885021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7158 1.0380 -4.2922 8.8901

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.9349 -138.6925 -149.6049 22.5860 4.2552 3.3637

JOB |

Energies

Energy Value Units
SCF Done: -1776.79887634 Eh
Zero-point correction 0.336471 Eh
Thermal correction to Energy 0.360779 Eh
Thermal correction to Enthalpy 0.361723 Eh
Thermal correction to Gibbs Free Energy 0.276976 Eh
Sum of electronic and zero-point Energies -1776.462405 Eh
Sum of electronic and thermal Energies -1776.438097 Eh
Sum of electronic and thermal Enthalpies -1776.437153 Eh
Sum of electronic and thermal Free Energies -1776.521901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7942 0.5367 4.2437 8.8908

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.2522 -137.9178 -150.1913 -23.7905 2.4502 -1.0740

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