GENERAL INFO

Title: 000052648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 N 3 O 2
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: -745.490436287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4453 -6.0876 -1.6455 6.4696

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7386 -101.6087 -97.0406 -16.2035 -3.3432 1.1063

JOB |

Energies

Energy Value Units
SCF Done: -745.490450576 Eh
Zero-point correction 0.314218 Eh
Thermal correction to Energy 0.333339 Eh
Thermal correction to Enthalpy 0.334283 Eh
Thermal correction to Gibbs Free Energy 0.266500 Eh
Sum of electronic and zero-point Energies -745.176233 Eh
Sum of electronic and thermal Energies -745.157112 Eh
Sum of electronic and thermal Enthalpies -745.156167 Eh
Sum of electronic and thermal Free Energies -745.223951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1567 6.1211 1.7451 6.4692

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2133 -100.3524 -97.0497 16.7032 3.6186 1.0561

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