GENERAL INFO

Title: 000223632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131640
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: -910.643673172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8164 -0.0576 -0.4475 1.8716

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6149 -134.1289 -138.5973 -0.4273 0.6464 -0.1345

JOB |

Energies

Energy Value Units
SCF Done: -910.643674133 Eh
Zero-point correction 0.487076 Eh
Thermal correction to Energy 0.511619 Eh
Thermal correction to Enthalpy 0.512563 Eh
Thermal correction to Gibbs Free Energy 0.432258 Eh
Sum of electronic and zero-point Energies -910.156599 Eh
Sum of electronic and thermal Energies -910.132055 Eh
Sum of electronic and thermal Enthalpies -910.131111 Eh
Sum of electronic and thermal Free Energies -910.211416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8024 -0.1125 0.4875 1.8705

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6526 -134.0710 -138.6539 0.9512 0.4950 -0.3738

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