GENERAL INFO

Title: 000240695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19ClNO4P
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: -1662.49698242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6842 -1.9563 3.1297 4.5636

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6927 -120.3502 -146.8190 1.0004 6.4568 -5.2909

JOB |

Energies

Energy Value Units
SCF Done: -1662.49699055 Eh
Zero-point correction 0.303194 Eh
Thermal correction to Energy 0.326669 Eh
Thermal correction to Enthalpy 0.327613 Eh
Thermal correction to Gibbs Free Energy 0.245972 Eh
Sum of electronic and zero-point Energies -1662.193796 Eh
Sum of electronic and thermal Energies -1662.170322 Eh
Sum of electronic and thermal Enthalpies -1662.169378 Eh
Sum of electronic and thermal Free Energies -1662.251019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7973 2.9870 2.9444 4.5631

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4128 -119.2330 -144.8320 0.0764 -9.5638 -0.9785

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