GENERAL INFO

Title: 000241659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22N3OP
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: -1012.01437725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0059 -0.0063 1.6449 1.6449

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0199 -95.6088 -115.0593 0.3376 1.3912 -1.3956

JOB |

Energies

Energy Value Units
SCF Done: -1012.01432623 Eh
Zero-point correction 0.323392 Eh
Thermal correction to Energy 0.341984 Eh
Thermal correction to Enthalpy 0.342928 Eh
Thermal correction to Gibbs Free Energy 0.274218 Eh
Sum of electronic and zero-point Energies -1011.690934 Eh
Sum of electronic and thermal Energies -1011.672342 Eh
Sum of electronic and thermal Enthalpies -1011.671398 Eh
Sum of electronic and thermal Free Energies -1011.740108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0228 0.0179 -1.6443 1.6445

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2790 -95.2903 -114.9095 -0.6919 -1.3847 -0.7509

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