GENERAL INFO

Title: 000191002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 35 N 1 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: -911.848269746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9272 -1.6390 -0.5670 1.9666

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2902 -135.1864 -141.0735 -10.0813 -3.6906 2.0465

JOB |

Energies

Energy Value Units
SCF Done: -911.848297651 Eh
Zero-point correction 0.508940 Eh
Thermal correction to Energy 0.535862 Eh
Thermal correction to Enthalpy 0.536807 Eh
Thermal correction to Gibbs Free Energy 0.447680 Eh
Sum of electronic and zero-point Energies -911.339358 Eh
Sum of electronic and thermal Energies -911.312435 Eh
Sum of electronic and thermal Enthalpies -911.311491 Eh
Sum of electronic and thermal Free Energies -911.400618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9289 1.7335 0.0051 1.9667

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6218 -134.5849 -141.7072 -11.3094 0.2191 0.1823

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