GENERAL INFO

Title: 000110860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88806
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: -920.725437711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8179 2.2649 2.9787 3.8303

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7761 -125.5182 -129.6266 6.5195 -5.3029 0.0194

JOB |

Energies

Energy Value Units
SCF Done: -920.725422018 Eh
Zero-point correction 0.367554 Eh
Thermal correction to Energy 0.387432 Eh
Thermal correction to Enthalpy 0.388376 Eh
Thermal correction to Gibbs Free Energy 0.315767 Eh
Sum of electronic and zero-point Energies -920.357868 Eh
Sum of electronic and thermal Energies -920.337990 Eh
Sum of electronic and thermal Enthalpies -920.337046 Eh
Sum of electronic and thermal Free Energies -920.409655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6890 -1.9356 3.2334 3.8310

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4705 -125.8190 -129.0548 7.1435 4.8840 0.3705

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