GENERAL INFO

Title: 000266306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165971
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: -616.218965968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2302 3.4818 0.2659 3.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2520 -90.7828 -89.6378 1.8592 -4.7637 1.9903

JOB |

Energies

Energy Value Units
SCF Done: -616.218961114 Eh
Zero-point correction 0.317082 Eh
Thermal correction to Energy 0.334342 Eh
Thermal correction to Enthalpy 0.335286 Eh
Thermal correction to Gibbs Free Energy 0.269902 Eh
Sum of electronic and zero-point Energies -615.901879 Eh
Sum of electronic and thermal Energies -615.884619 Eh
Sum of electronic and thermal Enthalpies -615.883675 Eh
Sum of electronic and thermal Free Energies -615.949059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1541 3.5143 -0.1580 3.7024

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5244 -90.5686 -89.7440 -1.6867 -4.8634 -1.9804

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