GENERAL INFO

Title: 000294544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16ClO3P
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: -1302.50345511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2300 2.2194 1.7384 2.8285

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6555 -82.4069 -98.0647 1.5020 3.2564 -4.0158

JOB |

Energies

Energy Value Units
SCF Done: -1302.50331444 Eh
Zero-point correction 0.227077 Eh
Thermal correction to Energy 0.243987 Eh
Thermal correction to Enthalpy 0.244932 Eh
Thermal correction to Gibbs Free Energy 0.178276 Eh
Sum of electronic and zero-point Energies -1302.276238 Eh
Sum of electronic and thermal Energies -1302.259327 Eh
Sum of electronic and thermal Enthalpies -1302.258383 Eh
Sum of electronic and thermal Free Energies -1302.325038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1454 1.1012 -2.3404 2.8288

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5118 -83.2442 -98.6999 -2.0375 5.3988 4.2251

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