GENERAL INFO

Title: 000212623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H27N3O
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: -940.320268522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3775 -1.2177 -1.1674 2.9151

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0863 -127.0423 -132.1414 11.2081 3.5739 2.7079

JOB |

Energies

Energy Value Units
SCF Done: -940.320165594 Eh
Zero-point correction 0.422409 Eh
Thermal correction to Energy 0.442821 Eh
Thermal correction to Enthalpy 0.443765 Eh
Thermal correction to Gibbs Free Energy 0.372420 Eh
Sum of electronic and zero-point Energies -939.897757 Eh
Sum of electronic and thermal Energies -939.877345 Eh
Sum of electronic and thermal Enthalpies -939.876401 Eh
Sum of electronic and thermal Free Energies -939.947746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3955 -1.3889 -0.9101 2.9148

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0592 -125.3834 -133.3446 11.4901 1.3600 0.9564

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