GENERAL INFO

Title: 000185901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 1 O 3 P 1
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: -932.875747413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6368 -0.9551 -4.2393 4.3920

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2379 -79.0045 -90.3272 -4.8563 -4.5266 1.8348

JOB |

Energies

Energy Value Units
SCF Done: -932.875717661 Eh
Zero-point correction 0.192479 Eh
Thermal correction to Energy 0.207413 Eh
Thermal correction to Enthalpy 0.208358 Eh
Thermal correction to Gibbs Free Energy 0.148184 Eh
Sum of electronic and zero-point Energies -932.683239 Eh
Sum of electronic and thermal Energies -932.668304 Eh
Sum of electronic and thermal Enthalpies -932.667360 Eh
Sum of electronic and thermal Free Energies -932.727533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4548 -1.0512 -4.2402 4.3922

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1747 -80.2004 -89.8896 -3.5294 -4.9295 0.5272

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