GENERAL INFO

Title: 000279486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18NO3P
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: -1240.92636041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2249 -4.0351 4.4392 6.0033

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3470 -123.0145 -129.6903 -0.9693 -0.2537 3.6010

JOB |

Energies

Energy Value Units
SCF Done: -1240.92630431 Eh
Zero-point correction 0.304853 Eh
Thermal correction to Energy 0.326669 Eh
Thermal correction to Enthalpy 0.327613 Eh
Thermal correction to Gibbs Free Energy 0.250999 Eh
Sum of electronic and zero-point Energies -1240.621451 Eh
Sum of electronic and thermal Energies -1240.599636 Eh
Sum of electronic and thermal Enthalpies -1240.598692 Eh
Sum of electronic and thermal Free Energies -1240.675306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5735 3.7029 4.6902 6.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4682 -122.3217 -130.5677 -1.5657 -0.3438 -3.1926

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