GENERAL INFO

Title: 000153591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 N 4 O 1
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: -1146.65403939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4230 -1.6032 0.0810 2.1452

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6629 -136.8750 -160.0529 -21.1742 -3.5392 11.7896

JOB |

Energies

Energy Value Units
SCF Done: -1146.65396465 Eh
Zero-point correction 0.437679 Eh
Thermal correction to Energy 0.462761 Eh
Thermal correction to Enthalpy 0.463705 Eh
Thermal correction to Gibbs Free Energy 0.381701 Eh
Sum of electronic and zero-point Energies -1146.216285 Eh
Sum of electronic and thermal Energies -1146.191204 Eh
Sum of electronic and thermal Enthalpies -1146.190259 Eh
Sum of electronic and thermal Free Energies -1146.272264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2408 -1.6800 0.4904 2.1453

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8550 -137.9833 -163.1526 -22.6721 -1.1226 9.8530

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