GENERAL INFO

Title: 000044731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 2 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: -920.717746812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3264 0.0750 0.8280 3.4287

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5748 -119.0559 -128.9592 3.9484 6.9530 -0.8587

JOB |

Energies

Energy Value Units
SCF Done: -920.717701740 Eh
Zero-point correction 0.367080 Eh
Thermal correction to Energy 0.387083 Eh
Thermal correction to Enthalpy 0.388027 Eh
Thermal correction to Gibbs Free Energy 0.318250 Eh
Sum of electronic and zero-point Energies -920.350621 Eh
Sum of electronic and thermal Energies -920.330619 Eh
Sum of electronic and thermal Enthalpies -920.329674 Eh
Sum of electronic and thermal Free Energies -920.399452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3119 0.3861 0.8001 3.4290

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2484 -118.2425 -128.2040 2.4201 -6.1774 1.3627

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