GENERAL INFO

Title: 000210959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26N2O
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: -1037.23112932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5709 0.0970 1.6771 3.0711

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7591 -136.0576 -154.7643 0.0605 -1.9537 -3.2606

JOB |

Energies

Energy Value Units
SCF Done: -1037.23113088 Eh
Zero-point correction 0.429181 Eh
Thermal correction to Energy 0.451667 Eh
Thermal correction to Enthalpy 0.452612 Eh
Thermal correction to Gibbs Free Energy 0.376388 Eh
Sum of electronic and zero-point Energies -1036.801950 Eh
Sum of electronic and thermal Energies -1036.779463 Eh
Sum of electronic and thermal Enthalpies -1036.778519 Eh
Sum of electronic and thermal Free Energies -1036.854743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5627 0.1251 -1.6878 3.0711

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9798 -135.8730 -154.9844 -0.2630 -1.6727 2.6001

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