GENERAL INFO

Title: 000235983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136782
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: -1115.96146069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2019 1.9631 2.6499 3.3040

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8993 -140.6500 -153.2698 -1.2864 4.5743 -5.2214

JOB |

Energies

Energy Value Units
SCF Done: -1115.96137440 Eh
Zero-point correction 0.494741 Eh
Thermal correction to Energy 0.523747 Eh
Thermal correction to Enthalpy 0.524691 Eh
Thermal correction to Gibbs Free Energy 0.433629 Eh
Sum of electronic and zero-point Energies -1115.466633 Eh
Sum of electronic and thermal Energies -1115.437627 Eh
Sum of electronic and thermal Enthalpies -1115.436683 Eh
Sum of electronic and thermal Free Energies -1115.527745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3289 -1.7958 -2.7542 3.3044

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5002 -139.8438 -154.2160 1.6277 -2.7449 -4.0841

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