GENERAL INFO

Title: 000285351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26N2O3
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: -1035.30475613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4658 1.6258 0.9434 2.3837

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7096 -134.3708 -133.8674 -22.0001 -8.2513 13.9649

JOB |

Energies

Energy Value Units
SCF Done: -1035.30472135 Eh
Zero-point correction 0.410460 Eh
Thermal correction to Energy 0.435778 Eh
Thermal correction to Enthalpy 0.436722 Eh
Thermal correction to Gibbs Free Energy 0.351857 Eh
Sum of electronic and zero-point Energies -1034.894261 Eh
Sum of electronic and thermal Energies -1034.868943 Eh
Sum of electronic and thermal Enthalpies -1034.867999 Eh
Sum of electronic and thermal Free Energies -1034.952865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6907 1.3607 0.9853 2.3835

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9633 -122.0356 -134.5807 21.7541 -12.8839 -8.3636

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