GENERAL INFO

Title: 000276999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22N2O
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: -654.311031260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9937 -3.7440 3.7577 6.6398

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7673 -93.7075 -98.5906 7.8955 -3.1309 8.3017

JOB |

Energies

Energy Value Units
SCF Done: -654.311016111 Eh
Zero-point correction 0.322637 Eh
Thermal correction to Energy 0.340357 Eh
Thermal correction to Enthalpy 0.341302 Eh
Thermal correction to Gibbs Free Energy 0.277420 Eh
Sum of electronic and zero-point Energies -653.988379 Eh
Sum of electronic and thermal Energies -653.970659 Eh
Sum of electronic and thermal Enthalpies -653.969715 Eh
Sum of electronic and thermal Free Energies -654.033596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0049 3.7055 3.7838 6.6398

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0994 -94.4694 -98.2522 8.3939 3.0361 -8.7032

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