GENERAL INFO

Title: 000026807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 Cl 1 O 6 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: -1872.84622506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0701 4.3476 -7.2106 9.3520

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3875 -148.9374 -165.8310 14.1919 -4.7829 6.1311

JOB |

Energies

Energy Value Units
SCF Done: -1872.84607501 Eh
Zero-point correction 0.334368 Eh
Thermal correction to Energy 0.359455 Eh
Thermal correction to Enthalpy 0.360399 Eh
Thermal correction to Gibbs Free Energy 0.276242 Eh
Sum of electronic and zero-point Energies -1872.511707 Eh
Sum of electronic and thermal Energies -1872.486621 Eh
Sum of electronic and thermal Enthalpies -1872.485676 Eh
Sum of electronic and thermal Free Energies -1872.569833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6849 -4.0509 7.0072 9.3519

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4387 -143.9833 -164.6489 -13.2123 5.9972 5.2917

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