GENERAL INFO

Title: 000064675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 36 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: -890.993397617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3816 2.4308 0.1090 2.7981

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6660 -138.1368 -134.3929 16.6779 0.9033 -9.3030

JOB |

Energies

Energy Value Units
SCF Done: -890.993394854 Eh
Zero-point correction 0.513444 Eh
Thermal correction to Energy 0.540381 Eh
Thermal correction to Enthalpy 0.541325 Eh
Thermal correction to Gibbs Free Energy 0.450131 Eh
Sum of electronic and zero-point Energies -890.479951 Eh
Sum of electronic and thermal Energies -890.453014 Eh
Sum of electronic and thermal Enthalpies -890.452070 Eh
Sum of electronic and thermal Free Energies -890.543264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3853 2.4307 0.0501 2.7982

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2114 -138.8382 -133.9367 16.9614 0.5064 -9.1797

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