GENERAL INFO

Title: 000276084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19O3P
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: -958.441628436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5200 0.2150 -4.3290 4.5931

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8031 -91.0858 -97.8744 0.3501 -1.0803 6.4459

JOB |

Energies

Energy Value Units
SCF Done: -958.441582560 Eh
Zero-point correction 0.274693 Eh
Thermal correction to Energy 0.292983 Eh
Thermal correction to Enthalpy 0.293927 Eh
Thermal correction to Gibbs Free Energy 0.225796 Eh
Sum of electronic and zero-point Energies -958.166890 Eh
Sum of electronic and thermal Energies -958.148600 Eh
Sum of electronic and thermal Enthalpies -958.147656 Eh
Sum of electronic and thermal Free Energies -958.215786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2117 3.2817 2.9764 4.5932

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8048 -89.7701 -99.2173 -1.2930 1.7720 -4.2779

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