GENERAL INFO

Title: 000246668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14ClO3P
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: -1567.72015450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1589 -3.4985 -1.2380 3.7144

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9106 -133.3042 -118.5988 -0.8105 5.4017 -0.9353

JOB |

Energies

Energy Value Units
SCF Done: -1567.72011155 Eh
Zero-point correction 0.244946 Eh
Thermal correction to Energy 0.263627 Eh
Thermal correction to Enthalpy 0.264571 Eh
Thermal correction to Gibbs Free Energy 0.195821 Eh
Sum of electronic and zero-point Energies -1567.475166 Eh
Sum of electronic and thermal Energies -1567.456484 Eh
Sum of electronic and thermal Enthalpies -1567.455540 Eh
Sum of electronic and thermal Free Energies -1567.524290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3538 -3.5310 1.0927 3.7131

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4265 -130.9516 -120.0754 0.5563 3.1982 0.1013

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