GENERAL INFO

Title: 000271434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22N2O
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: -1034.91833527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7056 5.4239 3.7964 6.6580

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8437 -142.0688 -154.0885 -6.5389 -2.7433 -4.2086

JOB |

Energies

Energy Value Units
SCF Done: -1034.91835890 Eh
Zero-point correction 0.384822 Eh
Thermal correction to Energy 0.406746 Eh
Thermal correction to Enthalpy 0.407690 Eh
Thermal correction to Gibbs Free Energy 0.331964 Eh
Sum of electronic and zero-point Energies -1034.533537 Eh
Sum of electronic and thermal Energies -1034.511613 Eh
Sum of electronic and thermal Enthalpies -1034.510669 Eh
Sum of electronic and thermal Free Energies -1034.586395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5932 5.5960 -3.5577 6.6577

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5170 -143.9781 -153.5286 6.1666 -2.0089 5.0556

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