GENERAL INFO

Title: 000030211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 N 1 O 1
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: -908.229043038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7457 -1.7655 -1.8531 6.2900

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9480 -121.6066 -136.4529 -16.9860 -12.8418 7.0766

JOB |

Energies

Energy Value Units
SCF Done: -908.229003281 Eh
Zero-point correction 0.438423 Eh
Thermal correction to Energy 0.463713 Eh
Thermal correction to Enthalpy 0.464658 Eh
Thermal correction to Gibbs Free Energy 0.381133 Eh
Sum of electronic and zero-point Energies -907.790580 Eh
Sum of electronic and thermal Energies -907.765290 Eh
Sum of electronic and thermal Enthalpies -907.764346 Eh
Sum of electronic and thermal Free Energies -907.847871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7377 1.9447 -1.6919 6.2901

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2869 -120.6750 -137.5741 -18.4621 11.2976 -5.5614

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