GENERAL INFO

Title: 000276103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N2O2
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: -995.891956543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7443 -1.1508 3.1423 3.4282

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3303 -126.0755 -136.3912 -15.3896 -0.9849 1.2668

JOB |

Energies

Energy Value Units
SCF Done: -995.891939128 Eh
Zero-point correction 0.372329 Eh
Thermal correction to Energy 0.393573 Eh
Thermal correction to Enthalpy 0.394517 Eh
Thermal correction to Gibbs Free Energy 0.319662 Eh
Sum of electronic and zero-point Energies -995.519610 Eh
Sum of electronic and thermal Energies -995.498366 Eh
Sum of electronic and thermal Enthalpies -995.497422 Eh
Sum of electronic and thermal Free Energies -995.572277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7853 -0.9408 3.2012 3.4277

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7164 -129.7751 -133.4635 -13.7188 -8.4549 3.5914

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