GENERAL INFO

Title: 000281211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18NO4P
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: -1239.89654057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6960 -1.5083 -6.9932 7.6451

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3249 -130.3461 -117.1330 -14.0832 7.0970 -6.2429

JOB |

Energies

Energy Value Units
SCF Done: -1239.89647375 Eh
Zero-point correction 0.295014 Eh
Thermal correction to Energy 0.316966 Eh
Thermal correction to Enthalpy 0.317910 Eh
Thermal correction to Gibbs Free Energy 0.241024 Eh
Sum of electronic and zero-point Energies -1239.601459 Eh
Sum of electronic and thermal Energies -1239.579508 Eh
Sum of electronic and thermal Enthalpies -1239.578564 Eh
Sum of electronic and thermal Free Energies -1239.655449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2050 5.9264 -2.3772 7.6456

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0919 -121.4719 -136.0816 -1.9921 -5.2699 2.8021

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