GENERAL INFO

Title: 000229278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26N2O2
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: -960.175891787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4721 3.0614 1.4279 3.4109

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8470 -142.0682 -125.3994 -0.2841 2.6610 -1.7657

JOB |

Energies

Energy Value Units
SCF Done: -960.175841928 Eh
Zero-point correction 0.412648 Eh
Thermal correction to Energy 0.433374 Eh
Thermal correction to Enthalpy 0.434318 Eh
Thermal correction to Gibbs Free Energy 0.359710 Eh
Sum of electronic and zero-point Energies -959.763194 Eh
Sum of electronic and thermal Energies -959.742468 Eh
Sum of electronic and thermal Enthalpies -959.741524 Eh
Sum of electronic and thermal Free Energies -959.816131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4779 -2.4128 2.3631 3.4109

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6774 -139.2283 -128.3340 -1.5618 -1.9933 6.6428

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