GENERAL INFO

Title: 000187761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 31 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: -947.416216085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8812 -0.9728 -0.2981 1.3460

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0548 -137.0831 -139.0076 5.5642 7.6405 -4.7804

JOB |

Energies

Energy Value Units
SCF Done: -947.416190734 Eh
Zero-point correction 0.473601 Eh
Thermal correction to Energy 0.495616 Eh
Thermal correction to Enthalpy 0.496560 Eh
Thermal correction to Gibbs Free Energy 0.423998 Eh
Sum of electronic and zero-point Energies -946.942590 Eh
Sum of electronic and thermal Energies -946.920575 Eh
Sum of electronic and thermal Enthalpies -946.919631 Eh
Sum of electronic and thermal Free Energies -946.992193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9047 0.9546 0.2855 1.3459

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7342 -137.4786 -139.0533 -5.5610 -7.4789 -5.0216

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