GENERAL INFO

Title: 000239708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21N2OP
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: -1070.89834951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4163 -0.3529 -1.8135 1.8939

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6503 -109.1402 -122.6047 0.8525 0.5281 -1.9309

JOB |

Energies

Energy Value Units
SCF Done: -1070.89825325 Eh
Zero-point correction 0.322472 Eh
Thermal correction to Energy 0.342499 Eh
Thermal correction to Enthalpy 0.343443 Eh
Thermal correction to Gibbs Free Energy 0.270831 Eh
Sum of electronic and zero-point Energies -1070.575782 Eh
Sum of electronic and thermal Energies -1070.555754 Eh
Sum of electronic and thermal Enthalpies -1070.554810 Eh
Sum of electronic and thermal Free Energies -1070.627422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4278 0.3868 -1.8043 1.8942

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8672 -109.0407 -121.7282 1.9566 0.0280 2.5664

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