GENERAL INFO

Title: 000008350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8783
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: -920.660636787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4466 -1.2825 0.3100 1.9579

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5282 -124.7172 -133.3816 2.3639 -7.4710 -4.5918

JOB |

Energies

Energy Value Units
SCF Done: -920.660537064 Eh
Zero-point correction 0.368368 Eh
Thermal correction to Energy 0.387108 Eh
Thermal correction to Enthalpy 0.388052 Eh
Thermal correction to Gibbs Free Energy 0.320701 Eh
Sum of electronic and zero-point Energies -920.292169 Eh
Sum of electronic and thermal Energies -920.273429 Eh
Sum of electronic and thermal Enthalpies -920.272485 Eh
Sum of electronic and thermal Free Energies -920.339836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4555 1.2440 0.4112 1.9583

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0254 -125.4797 -132.5144 1.8275 7.6677 5.3030

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