GENERAL INFO

Title: 000296599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21ClNO2P
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: -1627.58168448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1353 -0.6184 -3.0751 3.7945

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8732 -140.7021 -143.8858 -0.5602 -1.7360 5.6568

JOB |

Energies

Energy Value Units
SCF Done: -1627.58169574 Eh
Zero-point correction 0.343399 Eh
Thermal correction to Energy 0.361695 Eh
Thermal correction to Enthalpy 0.362639 Eh
Thermal correction to Gibbs Free Energy 0.295958 Eh
Sum of electronic and zero-point Energies -1627.238296 Eh
Sum of electronic and thermal Energies -1627.220001 Eh
Sum of electronic and thermal Enthalpies -1627.219057 Eh
Sum of electronic and thermal Free Energies -1627.285738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1144 -1.1232 2.9428 3.7937

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6317 -146.7729 -136.5148 -2.3165 0.6016 3.0089

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