GENERAL INFO

Title: 000064357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -1091.09633970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2060 -0.4422 -1.7253 1.7929

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5100 -106.4753 -116.4365 0.0221 -3.9272 -3.5569

JOB |

Energies

Energy Value Units
SCF Done: -1091.09607728 Eh
Zero-point correction 0.332017 Eh
Thermal correction to Energy 0.349901 Eh
Thermal correction to Enthalpy 0.350846 Eh
Thermal correction to Gibbs Free Energy 0.283829 Eh
Sum of electronic and zero-point Energies -1090.764060 Eh
Sum of electronic and thermal Energies -1090.746176 Eh
Sum of electronic and thermal Enthalpies -1090.745232 Eh
Sum of electronic and thermal Free Energies -1090.812249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1073 0.2843 -1.7676 1.7935

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2335 -105.3491 -118.1581 1.8486 -1.8503 1.2980

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