GENERAL INFO

Title: 000088210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 N 2 O 2
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: -1112.48369032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -4.3697 0.0023 4.3697

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4308 -132.3688 -159.8281 -0.0017 -1.3046 0.0040

JOB |

Energies

Energy Value Units
SCF Done: -1112.48369041 Eh
Zero-point correction 0.431121 Eh
Thermal correction to Energy 0.456176 Eh
Thermal correction to Enthalpy 0.457120 Eh
Thermal correction to Gibbs Free Energy 0.375664 Eh
Sum of electronic and zero-point Energies -1112.052570 Eh
Sum of electronic and thermal Energies -1112.027515 Eh
Sum of electronic and thermal Enthalpies -1112.026570 Eh
Sum of electronic and thermal Free Energies -1112.108026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -4.3697 0.0022 4.3697

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4335 -134.0517 -159.8254 -0.0019 -1.3237 0.0048

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