GENERAL INFO

Title: 000280815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18NO6P
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: -1314.05317418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9690 -2.6547 -4.4090 7.8814

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0268 -125.7076 -120.9760 -4.0582 4.0788 -8.5026

JOB |

Energies

Energy Value Units
SCF Done: -1314.05304415 Eh
Zero-point correction 0.292256 Eh
Thermal correction to Energy 0.314317 Eh
Thermal correction to Enthalpy 0.315261 Eh
Thermal correction to Gibbs Free Energy 0.237283 Eh
Sum of electronic and zero-point Energies -1313.760789 Eh
Sum of electronic and thermal Energies -1313.738727 Eh
Sum of electronic and thermal Enthalpies -1313.737783 Eh
Sum of electronic and thermal Free Energies -1313.815762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8725 -1.7980 4.9392 7.8813

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8631 -117.0804 -127.2579 0.5622 1.6247 7.3277

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