GENERAL INFO

Title: 000074301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 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: -1147.80886180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 6.3011 -0.0035 6.3011

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9683 -162.0823 -168.4604 0.0093 -0.6518 0.0082

JOB |

Energies

Energy Value Units
SCF Done: -1147.80886185 Eh
Zero-point correction 0.458773 Eh
Thermal correction to Energy 0.485732 Eh
Thermal correction to Enthalpy 0.486676 Eh
Thermal correction to Gibbs Free Energy 0.399320 Eh
Sum of electronic and zero-point Energies -1147.350089 Eh
Sum of electronic and thermal Energies -1147.323130 Eh
Sum of electronic and thermal Enthalpies -1147.322186 Eh
Sum of electronic and thermal Free Energies -1147.409542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -6.3011 0.0014 6.3011

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9673 -163.3854 -168.4615 -0.0001 0.5596 0.0083

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