GENERAL INFO

Title: 000099928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: -822.084952765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6795 0.5716 1.3260 1.5959

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8385 -78.6034 -75.6931 -5.8767 -1.8991 3.9228

JOB |

Energies

Energy Value Units
SCF Done: -822.084983276 Eh
Zero-point correction 0.227740 Eh
Thermal correction to Energy 0.241687 Eh
Thermal correction to Enthalpy 0.242631 Eh
Thermal correction to Gibbs Free Energy 0.186876 Eh
Sum of electronic and zero-point Energies -821.857244 Eh
Sum of electronic and thermal Energies -821.843296 Eh
Sum of electronic and thermal Enthalpies -821.842352 Eh
Sum of electronic and thermal Free Energies -821.898107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4088 0.8316 1.3003 1.5967

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7239 -79.3379 -76.4568 -3.4710 -1.0205 3.8759

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