GENERAL INFO

Title: 000241438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16NO3P
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: -1087.48166379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2575 1.0766 4.6471 7.0991

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5871 -104.4716 -110.2715 7.3845 -2.2804 2.2106

JOB |

Energies

Energy Value Units
SCF Done: -1087.48162688 Eh
Zero-point correction 0.258356 Eh
Thermal correction to Energy 0.276752 Eh
Thermal correction to Enthalpy 0.277696 Eh
Thermal correction to Gibbs Free Energy 0.209572 Eh
Sum of electronic and zero-point Energies -1087.223271 Eh
Sum of electronic and thermal Energies -1087.204875 Eh
Sum of electronic and thermal Enthalpies -1087.203931 Eh
Sum of electronic and thermal Free Energies -1087.272055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2942 1.6625 4.4276 7.0990

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4133 -103.1593 -111.3168 5.2625 -4.3210 1.6331

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