GENERAL INFO

Title: 000015049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1011.39127263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3113 -0.5694 -4.3669 4.5949

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5170 -93.4694 -102.1970 -3.5199 2.9936 -4.3452

JOB |

Energies

Energy Value Units
SCF Done: -1011.39136235 Eh
Zero-point correction 0.248677 Eh
Thermal correction to Energy 0.266079 Eh
Thermal correction to Enthalpy 0.267023 Eh
Thermal correction to Gibbs Free Energy 0.200252 Eh
Sum of electronic and zero-point Energies -1011.142686 Eh
Sum of electronic and thermal Energies -1011.125283 Eh
Sum of electronic and thermal Enthalpies -1011.124339 Eh
Sum of electronic and thermal Free Energies -1011.191110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0844 0.4343 -4.4436 4.5946

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5554 -93.6264 -102.8652 -2.0857 -3.0431 3.2420

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