GENERAL INFO

Title: 000252549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26N2O
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: -885.062603890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7497 -2.5252 0.5634 3.1234

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1302 -130.3931 -126.6005 5.1837 1.8978 1.7922

JOB |

Energies

Energy Value Units
SCF Done: -885.062453950 Eh
Zero-point correction 0.408984 Eh
Thermal correction to Energy 0.428352 Eh
Thermal correction to Enthalpy 0.429296 Eh
Thermal correction to Gibbs Free Energy 0.360586 Eh
Sum of electronic and zero-point Energies -884.653470 Eh
Sum of electronic and thermal Energies -884.634102 Eh
Sum of electronic and thermal Enthalpies -884.633158 Eh
Sum of electronic and thermal Free Energies -884.701868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8329 2.3984 -0.8019 3.1233

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3105 -130.1097 -126.9265 -6.1106 -1.7747 2.4811

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