GENERAL INFO

Title: 000259986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14ClO4P
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: -1338.39478689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6142 0.1929 0.5090 0.8206

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4742 -94.9046 -89.7274 8.6690 5.2293 -11.2983

JOB |

Energies

Energy Value Units
SCF Done: -1338.39482827 Eh
Zero-point correction 0.203799 Eh
Thermal correction to Energy 0.219514 Eh
Thermal correction to Enthalpy 0.220458 Eh
Thermal correction to Gibbs Free Energy 0.159661 Eh
Sum of electronic and zero-point Energies -1338.191029 Eh
Sum of electronic and thermal Energies -1338.175315 Eh
Sum of electronic and thermal Enthalpies -1338.174371 Eh
Sum of electronic and thermal Free Energies -1338.235167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1875 -0.5408 0.5871 0.8200

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6074 -85.5758 -100.7213 -1.5407 3.9956 -11.9068

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