GENERAL INFO

Title: 000052088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 N 2 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: -961.376712213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2296 0.1033 4.3053 4.3126

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3554 -116.7717 -141.2600 3.6693 8.0538 0.1415

JOB |

Energies

Energy Value Units
SCF Done: -961.376685101 Eh
Zero-point correction 0.431298 Eh
Thermal correction to Energy 0.454941 Eh
Thermal correction to Enthalpy 0.455885 Eh
Thermal correction to Gibbs Free Energy 0.373785 Eh
Sum of electronic and zero-point Energies -960.945387 Eh
Sum of electronic and thermal Energies -960.921744 Eh
Sum of electronic and thermal Enthalpies -960.920800 Eh
Sum of electronic and thermal Free Energies -961.002900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2089 0.6213 -4.2629 4.3130

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1430 -115.9727 -141.3264 -2.4632 8.1302 1.8894

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