GENERAL INFO

Title: 000292989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26N2O2
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: -1112.47619692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5590 0.0714 0.1695 1.5698

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7234 -176.1874 -139.6761 0.5234 -0.1478 4.9459

JOB |

Energies

Energy Value Units
SCF Done: -1112.47616301 Eh
Zero-point correction 0.435847 Eh
Thermal correction to Energy 0.459359 Eh
Thermal correction to Enthalpy 0.460303 Eh
Thermal correction to Gibbs Free Energy 0.382892 Eh
Sum of electronic and zero-point Energies -1112.040316 Eh
Sum of electronic and thermal Energies -1112.016804 Eh
Sum of electronic and thermal Enthalpies -1112.015860 Eh
Sum of electronic and thermal Free Energies -1112.093271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5588 0.0683 0.1696 1.5695

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2456 -175.9675 -139.8937 0.6357 -0.1940 5.6815

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