GENERAL INFO

Title: 000064633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 Cl 1 O 7 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: -2025.22952888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1285 -1.4504 0.4789 1.8991

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6439 -184.4409 -170.8803 15.3141 -1.1208 -1.5339

JOB |

Energies

Energy Value Units
SCF Done: -2025.22932165 Eh
Zero-point correction 0.377013 Eh
Thermal correction to Energy 0.401640 Eh
Thermal correction to Enthalpy 0.402585 Eh
Thermal correction to Gibbs Free Energy 0.324525 Eh
Sum of electronic and zero-point Energies -2024.852309 Eh
Sum of electronic and thermal Energies -2024.827681 Eh
Sum of electronic and thermal Enthalpies -2024.826737 Eh
Sum of electronic and thermal Free Energies -2024.904796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4450 1.0688 -0.6151 1.8997

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2581 -174.8448 -170.6536 -19.2507 2.0775 -1.0530

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