GENERAL INFO

Title: 000111419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88485
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: -890.972674549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1856 -4.7082 0.3908 5.2055

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0851 -136.0393 -134.3785 16.7401 -9.5889 2.4251

JOB |

Energies

Energy Value Units
SCF Done: -890.972347939 Eh
Zero-point correction 0.511169 Eh
Thermal correction to Energy 0.538177 Eh
Thermal correction to Enthalpy 0.539121 Eh
Thermal correction to Gibbs Free Energy 0.450774 Eh
Sum of electronic and zero-point Energies -890.461179 Eh
Sum of electronic and thermal Energies -890.434171 Eh
Sum of electronic and thermal Enthalpies -890.433227 Eh
Sum of electronic and thermal Free Energies -890.521574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3041 -4.6673 0.0646 5.2055

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9481 -137.5553 -133.7870 -17.3901 -8.0133 -2.1859

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