GENERAL INFO

Title: 000285360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H35NO
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: -949.935358366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3002 0.8854 -3.4075 3.5334

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4801 -150.0642 -142.4846 4.4579 5.7653 10.3561

JOB |

Energies

Energy Value Units
SCF Done: -949.935358538 Eh
Zero-point correction 0.515929 Eh
Thermal correction to Energy 0.542588 Eh
Thermal correction to Enthalpy 0.543532 Eh
Thermal correction to Gibbs Free Energy 0.455779 Eh
Sum of electronic and zero-point Energies -949.419429 Eh
Sum of electronic and thermal Energies -949.392770 Eh
Sum of electronic and thermal Enthalpies -949.391826 Eh
Sum of electronic and thermal Free Energies -949.479579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2589 0.8620 -3.4169 3.5335

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3475 -150.2661 -142.6851 4.0827 5.8831 10.6297

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