GENERAL INFO

Title: 000240512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23O4P
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: -1416.60086913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6150 -1.3041 4.2975 4.5329

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5123 -138.9483 -156.4315 10.1067 -8.2522 4.4674

JOB |

Energies

Energy Value Units
SCF Done: -1416.60077761 Eh
Zero-point correction 0.382828 Eh
Thermal correction to Energy 0.408156 Eh
Thermal correction to Enthalpy 0.409100 Eh
Thermal correction to Gibbs Free Energy 0.322961 Eh
Sum of electronic and zero-point Energies -1416.217950 Eh
Sum of electronic and thermal Energies -1416.192622 Eh
Sum of electronic and thermal Enthalpies -1416.191678 Eh
Sum of electronic and thermal Free Energies -1416.277816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6192 1.4708 4.2426 4.5328

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6076 -141.5172 -156.3028 10.7112 7.5593 -5.3832

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