GENERAL INFO

Title: 000064202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -810.145979968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0458 1.1038 3.7988 4.0918

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0767 -114.3555 -120.4966 1.9868 6.2061 0.1427

JOB |

Energies

Energy Value Units
SCF Done: -810.145921084 Eh
Zero-point correction 0.418738 Eh
Thermal correction to Energy 0.436838 Eh
Thermal correction to Enthalpy 0.437783 Eh
Thermal correction to Gibbs Free Energy 0.372296 Eh
Sum of electronic and zero-point Energies -809.727184 Eh
Sum of electronic and thermal Energies -809.709083 Eh
Sum of electronic and thermal Enthalpies -809.708138 Eh
Sum of electronic and thermal Free Energies -809.773625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9794 -0.1749 -3.9693 4.0921

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6490 -114.7793 -120.3455 -0.3992 -5.9317 1.4936

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