GENERAL INFO

Title: 000216503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126465
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: -995.850007321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2392 1.3471 2.2678 2.6486

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9130 -144.0914 -133.8265 -6.7584 4.0533 -16.1893

JOB |

Energies

Energy Value Units
SCF Done: -995.849927947 Eh
Zero-point correction 0.372697 Eh
Thermal correction to Energy 0.393150 Eh
Thermal correction to Enthalpy 0.394094 Eh
Thermal correction to Gibbs Free Energy 0.320013 Eh
Sum of electronic and zero-point Energies -995.477231 Eh
Sum of electronic and thermal Energies -995.456778 Eh
Sum of electronic and thermal Enthalpies -995.455834 Eh
Sum of electronic and thermal Free Energies -995.529915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3690 -0.6156 -2.5494 2.6485

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2115 -118.7258 -150.7240 5.3013 -10.0299 1.5353

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