GENERAL INFO

Title: 000037809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 3
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: -865.154136933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4148 3.0603 1.5441 3.7083

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8253 -125.0813 -130.6463 -1.2059 -4.7852 1.3622

JOB |

Energies

Energy Value Units
SCF Done: -865.154126762 Eh
Zero-point correction 0.417825 Eh
Thermal correction to Energy 0.438875 Eh
Thermal correction to Enthalpy 0.439819 Eh
Thermal correction to Gibbs Free Energy 0.366877 Eh
Sum of electronic and zero-point Energies -864.736302 Eh
Sum of electronic and thermal Energies -864.715251 Eh
Sum of electronic and thermal Enthalpies -864.714307 Eh
Sum of electronic and thermal Free Energies -864.787250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3606 -3.0768 -1.5598 3.7082

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1915 -125.9808 -130.6231 0.8322 4.7207 1.1546

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