GENERAL INFO

Title: 000218280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26N2O2
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: -998.266382393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6349 -0.7843 -0.0674 4.7013

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5364 -141.8042 -139.1093 -13.8105 -6.2997 -3.0368

JOB |

Energies

Energy Value Units
SCF Done: -998.266364729 Eh
Zero-point correction 0.415136 Eh
Thermal correction to Energy 0.438423 Eh
Thermal correction to Enthalpy 0.439367 Eh
Thermal correction to Gibbs Free Energy 0.360952 Eh
Sum of electronic and zero-point Energies -997.851229 Eh
Sum of electronic and thermal Energies -997.827942 Eh
Sum of electronic and thermal Enthalpies -997.826997 Eh
Sum of electronic and thermal Free Energies -997.905412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6527 0.6574 0.1408 4.7010

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6753 -140.5860 -139.7326 14.0912 7.4185 -2.9688

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