GENERAL INFO

Title: 000005521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 1 O 2 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: -781.607379413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0238 -1.9934 1.4466 4.7178

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4834 -73.3265 -63.1748 -7.6438 0.2870 -1.7900

JOB |

Energies

Energy Value Units
SCF Done: -781.607299175 Eh
Zero-point correction 0.177339 Eh
Thermal correction to Energy 0.189107 Eh
Thermal correction to Enthalpy 0.190051 Eh
Thermal correction to Gibbs Free Energy 0.139770 Eh
Sum of electronic and zero-point Energies -781.429960 Eh
Sum of electronic and thermal Energies -781.418192 Eh
Sum of electronic and thermal Enthalpies -781.417248 Eh
Sum of electronic and thermal Free Energies -781.467529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9122 -2.3751 -1.1453 4.7179

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7025 -71.8773 -64.9057 7.1262 -1.3233 3.3512

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