GENERAL INFO

Title: 000242550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19O3P
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: -1224.90504425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9388 0.1699 1.1428 1.4887

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6075 -113.2956 -139.9114 -0.6309 -8.3918 -3.8953

JOB |

Energies

Energy Value Units
SCF Done: -1224.90504102 Eh
Zero-point correction 0.318208 Eh
Thermal correction to Energy 0.338198 Eh
Thermal correction to Enthalpy 0.339143 Eh
Thermal correction to Gibbs Free Energy 0.268242 Eh
Sum of electronic and zero-point Energies -1224.586833 Eh
Sum of electronic and thermal Energies -1224.566843 Eh
Sum of electronic and thermal Enthalpies -1224.565898 Eh
Sum of electronic and thermal Free Energies -1224.636799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0509 0.0995 -1.0499 1.4888

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9852 -112.9042 -141.9348 -0.0839 -4.6210 2.1735

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