GENERAL INFO

Title: 000114154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 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: -906.936552826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1388 -2.2017 -0.8612 2.3682

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3875 -131.4879 -133.2359 -0.5707 -6.5824 5.0087

JOB |

Energies

Energy Value Units
SCF Done: -906.936549685 Eh
Zero-point correction 0.424472 Eh
Thermal correction to Energy 0.444399 Eh
Thermal correction to Enthalpy 0.445344 Eh
Thermal correction to Gibbs Free Energy 0.377261 Eh
Sum of electronic and zero-point Energies -906.512078 Eh
Sum of electronic and thermal Energies -906.492150 Eh
Sum of electronic and thermal Enthalpies -906.491206 Eh
Sum of electronic and thermal Free Energies -906.559289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1172 2.2800 0.6303 2.3684

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1569 -130.8471 -134.4151 1.4285 6.4040 4.7274

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