GENERAL INFO

Title: 000199018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 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: -1019.06797030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8787 -0.7964 1.0350 1.5741

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7020 -137.7613 -135.3593 3.5591 -0.2900 -2.9463

JOB |

Energies

Energy Value Units
SCF Done: -1019.06792322 Eh
Zero-point correction 0.411786 Eh
Thermal correction to Energy 0.433050 Eh
Thermal correction to Enthalpy 0.433994 Eh
Thermal correction to Gibbs Free Energy 0.357563 Eh
Sum of electronic and zero-point Energies -1018.656137 Eh
Sum of electronic and thermal Energies -1018.634873 Eh
Sum of electronic and thermal Enthalpies -1018.633929 Eh
Sum of electronic and thermal Free Energies -1018.710360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8559 0.9765 -0.8896 1.5740

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4185 -136.6082 -136.2635 -3.5462 -0.6587 -3.0935

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