GENERAL INFO

Title: 000223230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H33NO
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: -910.638122307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0046 0.9047 -0.4544 1.0124

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2475 -124.8875 -138.2133 -3.4877 1.8807 -0.1812

JOB |

Energies

Energy Value Units
SCF Done: -910.638185634 Eh
Zero-point correction 0.487289 Eh
Thermal correction to Energy 0.511176 Eh
Thermal correction to Enthalpy 0.512121 Eh
Thermal correction to Gibbs Free Energy 0.434637 Eh
Sum of electronic and zero-point Energies -910.150896 Eh
Sum of electronic and thermal Energies -910.127009 Eh
Sum of electronic and thermal Enthalpies -910.126065 Eh
Sum of electronic and thermal Free Energies -910.203548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0161 0.9250 0.4107 1.0122

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0869 -124.9393 -138.2986 3.6139 1.5748 -0.5596

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