GENERAL INFO

Title: 000220425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133475
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: -1115.99030691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0062 0.0218 -0.6328 0.6332

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1632 -142.6965 -146.6456 -1.6022 0.0565 0.0890

JOB |

Energies

Energy Value Units
SCF Done: -1115.99031278 Eh
Zero-point correction 0.491699 Eh
Thermal correction to Energy 0.521624 Eh
Thermal correction to Enthalpy 0.522568 Eh
Thermal correction to Gibbs Free Energy 0.429620 Eh
Sum of electronic and zero-point Energies -1115.498613 Eh
Sum of electronic and thermal Energies -1115.468689 Eh
Sum of electronic and thermal Enthalpies -1115.467745 Eh
Sum of electronic and thermal Free Energies -1115.560693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0038 -0.0071 0.6331 0.6332

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0807 -142.7765 -146.6210 2.6364 0.0828 0.0039

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