GENERAL INFO

Title: 000116445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1834.77729044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4487 -2.2671 0.6754 6.8689

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7136 -159.4982 -138.7361 -9.7513 6.6529 -0.0804

JOB |

Energies

Energy Value Units
SCF Done: -1834.77721536 Eh
Zero-point correction 0.327305 Eh
Thermal correction to Energy 0.354385 Eh
Thermal correction to Enthalpy 0.355329 Eh
Thermal correction to Gibbs Free Energy 0.260157 Eh
Sum of electronic and zero-point Energies -1834.449911 Eh
Sum of electronic and thermal Energies -1834.422831 Eh
Sum of electronic and thermal Enthalpies -1834.421886 Eh
Sum of electronic and thermal Free Energies -1834.517058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5086 2.1303 -0.5319 6.8690

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2370 -155.0536 -141.3026 -10.8213 -3.0668 7.7268

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