GENERAL INFO

Title: 000216708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H33NO
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -910.622963620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5660 0.5075 1.4898 1.6725

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4859 -145.4410 -127.9670 -6.0594 -7.4955 -2.6934

JOB |

Energies

Energy Value Units
SCF Done: -910.622986108 Eh
Zero-point correction 0.487568 Eh
Thermal correction to Energy 0.512046 Eh
Thermal correction to Enthalpy 0.512991 Eh
Thermal correction to Gibbs Free Energy 0.431952 Eh
Sum of electronic and zero-point Energies -910.135418 Eh
Sum of electronic and thermal Energies -910.110940 Eh
Sum of electronic and thermal Enthalpies -910.109996 Eh
Sum of electronic and thermal Free Energies -910.191034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5587 -0.7241 1.4005 1.6727

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5276 -147.3599 -126.5863 -6.7788 5.7976 -0.6005

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