GENERAL INFO

Title: 000269818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H34N2O2
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: -1041.09991897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4119 0.2678 0.0677 0.4960

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7856 -159.6695 -148.4848 12.8619 -1.9200 0.8458

JOB |

Energies

Energy Value Units
SCF Done: -1041.09990292 Eh
Zero-point correction 0.505907 Eh
Thermal correction to Energy 0.535179 Eh
Thermal correction to Enthalpy 0.536123 Eh
Thermal correction to Gibbs Free Energy 0.441401 Eh
Sum of electronic and zero-point Energies -1040.593995 Eh
Sum of electronic and thermal Energies -1040.564724 Eh
Sum of electronic and thermal Enthalpies -1040.563780 Eh
Sum of electronic and thermal Free Energies -1040.658502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4127 -0.2611 0.0889 0.4964

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8353 -159.7698 -148.3853 13.1215 1.0634 0.0134

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