GENERAL INFO

Title: 000103430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 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: -1197.27363534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1587 -6.8807 3.6680 8.8371

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9122 -180.4714 -154.3024 0.9623 6.4531 -0.6938

JOB |

Energies

Energy Value Units
SCF Done: -1197.27364405 Eh
Zero-point correction 0.375214 Eh
Thermal correction to Energy 0.402386 Eh
Thermal correction to Enthalpy 0.403331 Eh
Thermal correction to Gibbs Free Energy 0.312168 Eh
Sum of electronic and zero-point Energies -1196.898430 Eh
Sum of electronic and thermal Energies -1196.871258 Eh
Sum of electronic and thermal Enthalpies -1196.870313 Eh
Sum of electronic and thermal Free Energies -1196.961476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5450 -7.4090 1.5927 8.8367

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2431 -178.6807 -157.4610 0.2251 3.2836 -5.0098

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