GENERAL INFO

Title: 000270587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H32N2O2
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: -1116.07266393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -2.6239 -0.0002 2.6239

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6900 -164.9419 -148.8542 -0.0026 -13.1564 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1116.07266450 Eh
Zero-point correction 0.502111 Eh
Thermal correction to Energy 0.527751 Eh
Thermal correction to Enthalpy 0.528695 Eh
Thermal correction to Gibbs Free Energy 0.446215 Eh
Sum of electronic and zero-point Energies -1115.570553 Eh
Sum of electronic and thermal Energies -1115.544913 Eh
Sum of electronic and thermal Enthalpies -1115.543969 Eh
Sum of electronic and thermal Free Energies -1115.626450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -2.6239 0.0001 2.6239

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4280 -164.8012 -149.1164 -0.0019 -13.0220 0.0009

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