GENERAL INFO

Title: 000177129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 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: -859.150123655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0320 1.5682 -3.6382 4.4525

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9854 -73.3691 -83.3709 3.2365 -9.6334 4.2173

JOB |

Energies

Energy Value Units
SCF Done: -859.150126145 Eh
Zero-point correction 0.224467 Eh
Thermal correction to Energy 0.240483 Eh
Thermal correction to Enthalpy 0.241427 Eh
Thermal correction to Gibbs Free Energy 0.178996 Eh
Sum of electronic and zero-point Energies -858.925659 Eh
Sum of electronic and thermal Energies -858.909643 Eh
Sum of electronic and thermal Enthalpies -858.908699 Eh
Sum of electronic and thermal Free Energies -858.971130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1227 1.3116 -3.6877 4.4526

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8167 -72.9692 -82.9269 2.7658 -9.4401 3.4952

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