GENERAL INFO

Title: 000242514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H25N2OP
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: -997.181858159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2163 0.1634 1.8014 1.8217

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0279 -99.3289 -119.5916 0.0718 -0.7211 1.2183

JOB |

Energies

Energy Value Units
SCF Done: -997.181806347 Eh
Zero-point correction 0.353847 Eh
Thermal correction to Energy 0.374927 Eh
Thermal correction to Enthalpy 0.375872 Eh
Thermal correction to Gibbs Free Energy 0.302653 Eh
Sum of electronic and zero-point Energies -996.827959 Eh
Sum of electronic and thermal Energies -996.806879 Eh
Sum of electronic and thermal Enthalpies -996.805935 Eh
Sum of electronic and thermal Free Energies -996.879154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2075 -0.2058 -1.7978 1.8214

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0358 -99.2491 -119.2067 -0.1225 1.0533 0.7203

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