GENERAL INFO

Title: 000088997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -935.261935902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3425 2.5362 -1.6744 3.0583

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5009 -81.6005 -105.2768 0.2838 -5.8209 9.9005

JOB |

Energies

Energy Value Units
SCF Done: -935.262044387 Eh
Zero-point correction 0.233485 Eh
Thermal correction to Energy 0.250879 Eh
Thermal correction to Enthalpy 0.251823 Eh
Thermal correction to Gibbs Free Energy 0.186818 Eh
Sum of electronic and zero-point Energies -935.028560 Eh
Sum of electronic and thermal Energies -935.011166 Eh
Sum of electronic and thermal Enthalpies -935.010221 Eh
Sum of electronic and thermal Free Energies -935.075227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4076 -2.9988 0.4354 3.0575

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1575 -91.2705 -95.5437 0.1398 1.8346 15.7978

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