GENERAL INFO

Title: 000133689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 N 2 O 3
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: -1187.57590403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4877 0.1206 2.4213 2.8444

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6677 -155.8071 -161.4421 -3.0737 -11.1349 -1.1382

JOB |

Energies

Energy Value Units
SCF Done: -1187.57581109 Eh
Zero-point correction 0.436367 Eh
Thermal correction to Energy 0.462457 Eh
Thermal correction to Enthalpy 0.463401 Eh
Thermal correction to Gibbs Free Energy 0.373949 Eh
Sum of electronic and zero-point Energies -1187.139444 Eh
Sum of electronic and thermal Energies -1187.113354 Eh
Sum of electronic and thermal Enthalpies -1187.112410 Eh
Sum of electronic and thermal Free Energies -1187.201862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4904 -2.3959 -0.3621 2.8448

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9904 -161.3635 -156.4178 -10.6806 -2.9432 -2.3284

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