GENERAL INFO

Title: 000205630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124635
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: -1116.05625562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.3324 0.0000 0.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.0307 -145.0425 -149.1320 -0.0001 4.9678 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1116.05624200 Eh
Zero-point correction 0.508493 Eh
Thermal correction to Energy 0.529990 Eh
Thermal correction to Enthalpy 0.530934 Eh
Thermal correction to Gibbs Free Energy 0.460548 Eh
Sum of electronic and zero-point Energies -1115.547749 Eh
Sum of electronic and thermal Energies -1115.526252 Eh
Sum of electronic and thermal Enthalpies -1115.525308 Eh
Sum of electronic and thermal Free Energies -1115.595694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.3324 0.0000 0.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.9602 -145.0482 -149.2028 0.0001 -5.5063 0.0000

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