GENERAL INFO

Title: 000290674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H31NO
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: -909.457332955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6002 -2.0983 -2.7715 3.5276

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2173 -134.0249 -132.5355 -9.4172 -16.9580 -2.8218

JOB |

Energies

Energy Value Units
SCF Done: -909.456939341 Eh
Zero-point correction 0.467830 Eh
Thermal correction to Energy 0.490184 Eh
Thermal correction to Enthalpy 0.491128 Eh
Thermal correction to Gibbs Free Energy 0.418563 Eh
Sum of electronic and zero-point Energies -908.989110 Eh
Sum of electronic and thermal Energies -908.966755 Eh
Sum of electronic and thermal Enthalpies -908.965811 Eh
Sum of electronic and thermal Free Energies -909.038377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5683 1.5974 -3.0944 3.5284

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8204 -133.0668 -133.8852 -6.3344 18.3587 2.9650

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