GENERAL INFO

Title: 000200932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 3 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: -1092.55464589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9518 -0.1413 0.6624 2.0659

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2769 -157.2366 -154.5781 -10.3632 -4.0397 0.0432

JOB |

Energies

Energy Value Units
SCF Done: -1092.55459844 Eh
Zero-point correction 0.446096 Eh
Thermal correction to Energy 0.469155 Eh
Thermal correction to Enthalpy 0.470099 Eh
Thermal correction to Gibbs Free Energy 0.392489 Eh
Sum of electronic and zero-point Energies -1092.108503 Eh
Sum of electronic and thermal Energies -1092.085444 Eh
Sum of electronic and thermal Enthalpies -1092.084500 Eh
Sum of electronic and thermal Free Energies -1092.162110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9472 0.2308 -0.6520 2.0664

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7466 -157.6619 -154.5696 9.3560 4.7486 -0.2780

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