GENERAL INFO

Title: 000064573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 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: -887.419275165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6318 -0.5932 -0.4726 1.7994

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6249 -136.2820 -125.3384 0.5872 -0.9986 -4.8173

JOB |

Energies

Energy Value Units
SCF Done: -887.419235620 Eh
Zero-point correction 0.457459 Eh
Thermal correction to Energy 0.474746 Eh
Thermal correction to Enthalpy 0.475690 Eh
Thermal correction to Gibbs Free Energy 0.413472 Eh
Sum of electronic and zero-point Energies -886.961777 Eh
Sum of electronic and thermal Energies -886.944490 Eh
Sum of electronic and thermal Enthalpies -886.943546 Eh
Sum of electronic and thermal Free Energies -887.005764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6263 -0.5004 -0.5854 1.7994

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6871 -133.7477 -127.9342 0.5591 -0.8733 -6.6923

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