GENERAL INFO

Title: 000275754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20NO3P
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: -1394.33277616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0291 1.3830 -4.1376 4.4824

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0259 -145.9802 -154.7856 5.5427 2.1279 2.3162

JOB |

Energies

Energy Value Units
SCF Done: -1394.33272778 Eh
Zero-point correction 0.352909 Eh
Thermal correction to Energy 0.375313 Eh
Thermal correction to Enthalpy 0.376257 Eh
Thermal correction to Gibbs Free Energy 0.296862 Eh
Sum of electronic and zero-point Energies -1393.979819 Eh
Sum of electronic and thermal Energies -1393.957415 Eh
Sum of electronic and thermal Enthalpies -1393.956471 Eh
Sum of electronic and thermal Free Energies -1394.035866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7358 -1.3630 4.2065 4.4826

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1755 -141.0882 -153.5362 -6.0569 1.7389 0.5837

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