GENERAL INFO

Title: 000019320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 N 1 O 2
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: -983.396301619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1158 -0.6124 -1.2200 1.7631

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7227 -139.6602 -134.7066 -4.0639 -3.9371 0.5177

JOB |

Energies

Energy Value Units
SCF Done: -983.396109681 Eh
Zero-point correction 0.452570 Eh
Thermal correction to Energy 0.473898 Eh
Thermal correction to Enthalpy 0.474842 Eh
Thermal correction to Gibbs Free Energy 0.400575 Eh
Sum of electronic and zero-point Energies -982.943540 Eh
Sum of electronic and thermal Energies -982.922212 Eh
Sum of electronic and thermal Enthalpies -982.921268 Eh
Sum of electronic and thermal Free Energies -982.995535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1143 -0.2548 -1.3421 1.7629

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0997 -139.5973 -134.7084 -2.7904 -4.6795 -0.8346

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