GENERAL INFO

Title: 000280797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20NO4P
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: -1203.04705083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9580 -1.9363 3.7620 4.6621

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3402 -117.6185 -121.2015 1.9769 5.8159 7.5569

JOB |

Energies

Energy Value Units
SCF Done: -1203.04698754 Eh
Zero-point correction 0.310627 Eh
Thermal correction to Energy 0.332771 Eh
Thermal correction to Enthalpy 0.333716 Eh
Thermal correction to Gibbs Free Energy 0.254466 Eh
Sum of electronic and zero-point Energies -1202.736361 Eh
Sum of electronic and thermal Energies -1202.714216 Eh
Sum of electronic and thermal Enthalpies -1202.713272 Eh
Sum of electronic and thermal Free Energies -1202.792522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2556 -0.6957 -4.0206 4.6623

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3605 -113.0123 -126.4855 -1.7697 -5.4369 0.7222

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