GENERAL INFO

Title: 000071304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 N 6 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: -1331.21133848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0160 4.3992 -0.0933 5.3346

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1662 -167.8816 -177.9830 2.0306 6.8465 2.9014

JOB |

Energies

Energy Value Units
SCF Done: -1331.21129806 Eh
Zero-point correction 0.456584 Eh
Thermal correction to Energy 0.483592 Eh
Thermal correction to Enthalpy 0.484537 Eh
Thermal correction to Gibbs Free Energy 0.395509 Eh
Sum of electronic and zero-point Energies -1330.754714 Eh
Sum of electronic and thermal Energies -1330.727706 Eh
Sum of electronic and thermal Enthalpies -1330.726762 Eh
Sum of electronic and thermal Free Energies -1330.815789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0479 -4.3643 -0.3494 5.3347

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5433 -168.4594 -177.3324 -1.8606 -7.0413 3.7611

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