GENERAL INFO

Title: 000215400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H25N3O2
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: -1166.52263017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6712 2.1561 0.9547 6.1419

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7981 -144.7951 -158.1722 16.6225 -11.2442 -1.7177

JOB |

Energies

Energy Value Units
SCF Done: -1166.52262130 Eh
Zero-point correction 0.428817 Eh
Thermal correction to Energy 0.453004 Eh
Thermal correction to Enthalpy 0.453948 Eh
Thermal correction to Gibbs Free Energy 0.371274 Eh
Sum of electronic and zero-point Energies -1166.093805 Eh
Sum of electronic and thermal Energies -1166.069617 Eh
Sum of electronic and thermal Enthalpies -1166.068673 Eh
Sum of electronic and thermal Free Energies -1166.151348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6449 2.2136 -0.9784 6.1419

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4602 -144.9036 -158.1834 -16.3975 -11.1078 1.4730

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