GENERAL INFO

Title: 000270741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22N2O
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: -616.224850896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3595 -0.3606 -1.0840 2.6215

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6893 -80.8737 -90.0157 -1.0197 5.5648 0.0571

JOB |

Energies

Energy Value Units
SCF Done: -616.224847822 Eh
Zero-point correction 0.323269 Eh
Thermal correction to Energy 0.337387 Eh
Thermal correction to Enthalpy 0.338331 Eh
Thermal correction to Gibbs Free Energy 0.281209 Eh
Sum of electronic and zero-point Energies -615.901579 Eh
Sum of electronic and thermal Energies -615.887461 Eh
Sum of electronic and thermal Enthalpies -615.886517 Eh
Sum of electronic and thermal Free Energies -615.943639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3661 0.3402 1.0760 2.6215

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6375 -80.8678 -90.0887 1.0024 -5.5701 0.1182

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