GENERAL INFO

Title: 000246670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151562
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: -1567.71744917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3275 -4.1717 -0.8469 4.2694

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4701 -133.6502 -120.4275 -1.3097 3.5971 -3.1628

JOB |

Energies

Energy Value Units
SCF Done: -1567.71737960 Eh
Zero-point correction 0.244345 Eh
Thermal correction to Energy 0.262563 Eh
Thermal correction to Enthalpy 0.263507 Eh
Thermal correction to Gibbs Free Energy 0.193499 Eh
Sum of electronic and zero-point Energies -1567.473034 Eh
Sum of electronic and thermal Energies -1567.454817 Eh
Sum of electronic and thermal Enthalpies -1567.453873 Eh
Sum of electronic and thermal Free Energies -1567.523880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3255 -4.1726 -0.8459 4.2699

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1375 -130.7625 -120.7316 -1.2125 2.0304 -2.6376

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