GENERAL INFO

Title: 000047624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 35 N 1 O 3
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: -1062.08584775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0654 1.3735 0.2035 1.7502

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5276 -147.9636 -132.5036 0.4367 2.2202 0.8061

JOB |

Energies

Energy Value Units
SCF Done: -1062.08577514 Eh
Zero-point correction 0.513720 Eh
Thermal correction to Energy 0.542167 Eh
Thermal correction to Enthalpy 0.543112 Eh
Thermal correction to Gibbs Free Energy 0.454076 Eh
Sum of electronic and zero-point Energies -1061.572055 Eh
Sum of electronic and thermal Energies -1061.543608 Eh
Sum of electronic and thermal Enthalpies -1061.542664 Eh
Sum of electronic and thermal Free Energies -1061.631699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9636 -1.4608 -0.0395 1.7504

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2523 -147.7347 -133.3855 0.4498 -3.6774 -2.7740

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