GENERAL INFO

Title: 000254377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18NO5P
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: -1315.13779801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4673 -1.5679 -4.6153 6.6118

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7589 -132.9488 -140.5650 2.3850 -10.5157 -5.6227

JOB |

Energies

Energy Value Units
SCF Done: -1315.13784472 Eh
Zero-point correction 0.303012 Eh
Thermal correction to Energy 0.325395 Eh
Thermal correction to Enthalpy 0.326340 Eh
Thermal correction to Gibbs Free Energy 0.248111 Eh
Sum of electronic and zero-point Energies -1314.834832 Eh
Sum of electronic and thermal Energies -1314.812449 Eh
Sum of electronic and thermal Enthalpies -1314.811505 Eh
Sum of electronic and thermal Free Energies -1314.889734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2383 3.5596 3.6160 6.6113

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6623 -139.1927 -135.8450 2.6918 6.1285 -6.0988

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