GENERAL INFO

Title: 000286941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17O2P
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: -1224.65512473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6817 1.1940 -4.1033 4.5924

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2855 -125.2312 -134.2360 -6.0877 1.8251 4.8064

JOB |

Energies

Energy Value Units
SCF Done: -1224.65509747 Eh
Zero-point correction 0.303302 Eh
Thermal correction to Energy 0.323471 Eh
Thermal correction to Enthalpy 0.324415 Eh
Thermal correction to Gibbs Free Energy 0.250535 Eh
Sum of electronic and zero-point Energies -1224.351795 Eh
Sum of electronic and thermal Energies -1224.331626 Eh
Sum of electronic and thermal Enthalpies -1224.330682 Eh
Sum of electronic and thermal Free Energies -1224.404562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3749 1.5390 4.1026 4.5924

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3132 -126.6657 -133.2391 5.4065 0.4093 -5.4319

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