GENERAL INFO

Title: 000129968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 N 5 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: -1196.11528378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7967 -2.8882 -2.3150 3.7863

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6955 -141.5432 -165.6286 -2.1752 -22.9149 5.2742

JOB |

Energies

Energy Value Units
SCF Done: -1196.11526514 Eh
Zero-point correction 0.357832 Eh
Thermal correction to Energy 0.381051 Eh
Thermal correction to Enthalpy 0.381995 Eh
Thermal correction to Gibbs Free Energy 0.298822 Eh
Sum of electronic and zero-point Energies -1195.757433 Eh
Sum of electronic and thermal Energies -1195.734214 Eh
Sum of electronic and thermal Enthalpies -1195.733270 Eh
Sum of electronic and thermal Free Energies -1195.816443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7251 -3.1764 -1.9292 3.7864

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2204 -140.5191 -167.9794 -4.7663 -21.3051 1.5095

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