GENERAL INFO

Title: 000045290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28343
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: -983.405465823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4931 -0.9135 -4.1445 4.2726

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4878 -134.2185 -145.9719 -1.9520 2.3199 1.5581

JOB |

Energies

Energy Value Units
SCF Done: -983.405370525 Eh
Zero-point correction 0.448528 Eh
Thermal correction to Energy 0.471983 Eh
Thermal correction to Enthalpy 0.472927 Eh
Thermal correction to Gibbs Free Energy 0.393378 Eh
Sum of electronic and zero-point Energies -982.956843 Eh
Sum of electronic and thermal Energies -982.933387 Eh
Sum of electronic and thermal Enthalpies -982.932443 Eh
Sum of electronic and thermal Free Energies -983.011992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4935 1.7223 -3.8784 4.2723

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8443 -133.7665 -146.1887 -1.3126 -3.1579 0.8485

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