GENERAL INFO

Title: 000055208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 N 2 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -886.613785744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4114 -0.4006 3.1938 10.8977

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0875 -105.9032 -120.2876 3.4601 -3.0961 3.4846

JOB |

Energies

Energy Value Units
SCF Done: -886.613747511 Eh
Zero-point correction 0.436144 Eh
Thermal correction to Energy 0.459735 Eh
Thermal correction to Enthalpy 0.460680 Eh
Thermal correction to Gibbs Free Energy 0.382450 Eh
Sum of electronic and zero-point Energies -886.177604 Eh
Sum of electronic and thermal Energies -886.154012 Eh
Sum of electronic and thermal Enthalpies -886.153068 Eh
Sum of electronic and thermal Free Energies -886.231298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6678 -0.0948 3.4615 10.2692

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0972 -105.5160 -120.4363 3.0453 -4.0953 2.5198

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