GENERAL INFO

Title: 000115395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 1 O 2
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: -906.104137208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7893 -0.7892 1.2328 1.6630

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2857 -122.9766 -123.7726 0.5219 7.7859 1.7495

JOB |

Energies

Energy Value Units
SCF Done: -906.104104110 Eh
Zero-point correction 0.413569 Eh
Thermal correction to Energy 0.435703 Eh
Thermal correction to Enthalpy 0.436647 Eh
Thermal correction to Gibbs Free Energy 0.360917 Eh
Sum of electronic and zero-point Energies -905.690535 Eh
Sum of electronic and thermal Energies -905.668401 Eh
Sum of electronic and thermal Enthalpies -905.667457 Eh
Sum of electronic and thermal Free Energies -905.743187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7925 0.7434 -1.2591 1.6632

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3789 -122.7995 -123.8786 -0.7847 -7.8857 1.5776

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