GENERAL INFO

Title: 000149479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1185.91953738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9732 -1.0154 0.1149 1.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1876 -160.0670 -162.7123 -23.4176 -11.7047 12.0828

JOB |

Energies

Energy Value Units
SCF Done: -1185.91946956 Eh
Zero-point correction 0.465684 Eh
Thermal correction to Energy 0.492996 Eh
Thermal correction to Enthalpy 0.493940 Eh
Thermal correction to Gibbs Free Energy 0.405507 Eh
Sum of electronic and zero-point Energies -1185.453786 Eh
Sum of electronic and thermal Energies -1185.426473 Eh
Sum of electronic and thermal Enthalpies -1185.425529 Eh
Sum of electronic and thermal Free Energies -1185.513962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9107 -0.9105 0.5773 1.4113

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2647 -152.8687 -169.9965 -25.2105 -3.3969 10.7889

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