GENERAL INFO

Title: 000032043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19840
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: -920.685335366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7016 0.0610 1.7223 1.8607

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8165 -118.8871 -126.6851 -1.1100 -0.6346 0.5073

JOB |

Energies

Energy Value Units
SCF Done: -920.685301327 Eh
Zero-point correction 0.366793 Eh
Thermal correction to Energy 0.386386 Eh
Thermal correction to Enthalpy 0.387330 Eh
Thermal correction to Gibbs Free Energy 0.318904 Eh
Sum of electronic and zero-point Energies -920.318508 Eh
Sum of electronic and thermal Energies -920.298915 Eh
Sum of electronic and thermal Enthalpies -920.297971 Eh
Sum of electronic and thermal Free Energies -920.366398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5863 -0.0975 1.7633 1.8608

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8148 -118.7323 -126.8338 0.1710 -0.3391 0.6420

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