GENERAL INFO

Title: 000218026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28N2O2
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: -1113.58794549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4752 4.4344 0.4104 4.4786

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0334 -167.3441 -143.7582 -24.7901 -5.9762 -20.9970

JOB |

Energies

Energy Value Units
SCF Done: -1113.58789306 Eh
Zero-point correction 0.454382 Eh
Thermal correction to Energy 0.478845 Eh
Thermal correction to Enthalpy 0.479789 Eh
Thermal correction to Gibbs Free Energy 0.397100 Eh
Sum of electronic and zero-point Energies -1113.133511 Eh
Sum of electronic and thermal Energies -1113.109048 Eh
Sum of electronic and thermal Enthalpies -1113.108104 Eh
Sum of electronic and thermal Free Energies -1113.190793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2408 4.2821 -0.4421 4.4801

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5345 -158.5852 -143.9590 23.6994 -9.4543 19.4786

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