GENERAL INFO

Title: 000296255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H23ClNO2P
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: -1514.58677402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3686 1.7315 3.1259 3.5924

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2631 -124.3993 -128.3182 3.6992 5.0266 -0.3418

JOB |

Energies

Energy Value Units
SCF Done: -1514.58666516 Eh
Zero-point correction 0.347015 Eh
Thermal correction to Energy 0.365895 Eh
Thermal correction to Enthalpy 0.366839 Eh
Thermal correction to Gibbs Free Energy 0.298492 Eh
Sum of electronic and zero-point Energies -1514.239650 Eh
Sum of electronic and thermal Energies -1514.220770 Eh
Sum of electronic and thermal Enthalpies -1514.219826 Eh
Sum of electronic and thermal Free Energies -1514.288173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4424 -2.2133 -2.7960 3.5933

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4561 -123.0388 -128.1646 -4.4011 -2.8983 -0.2590

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