GENERAL INFO

Title: 000190748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 N 2 O 4 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: -1106.19454664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1599 1.1989 -4.1705 4.8473

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3498 -113.1818 -107.1629 4.2079 -6.4319 0.6890

JOB |

Energies

Energy Value Units
SCF Done: -1106.19449866 Eh
Zero-point correction 0.305593 Eh
Thermal correction to Energy 0.325719 Eh
Thermal correction to Enthalpy 0.326663 Eh
Thermal correction to Gibbs Free Energy 0.257460 Eh
Sum of electronic and zero-point Energies -1105.888905 Eh
Sum of electronic and thermal Energies -1105.868779 Eh
Sum of electronic and thermal Enthalpies -1105.867835 Eh
Sum of electronic and thermal Free Energies -1105.937039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2760 4.2740 -0.2316 4.8477

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4627 -105.4559 -112.1356 5.6542 1.7868 -2.8066

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