GENERAL INFO

Title: 000206928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24N2
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: -808.720129819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4366 3.4622 0.1926 4.8820

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0727 -114.3861 -124.4724 -4.5856 0.1126 -2.0488

JOB |

Energies

Energy Value Units
SCF Done: -808.720112000 Eh
Zero-point correction 0.380875 Eh
Thermal correction to Energy 0.399667 Eh
Thermal correction to Enthalpy 0.400611 Eh
Thermal correction to Gibbs Free Energy 0.332697 Eh
Sum of electronic and zero-point Energies -808.339237 Eh
Sum of electronic and thermal Energies -808.320445 Eh
Sum of electronic and thermal Enthalpies -808.319501 Eh
Sum of electronic and thermal Free Energies -808.387415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8570 0.4888 0.0795 4.8821

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6815 -110.0187 -124.1991 -1.3862 -0.9882 -2.3861

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