GENERAL INFO

Title: 000050576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1159.17601344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5033 -4.4738 0.0625 11.4166

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.7035 -156.5758 -154.7635 25.7077 6.0146 -4.0315

JOB |

Energies

Energy Value Units
SCF Done: -1159.17597656 Eh
Zero-point correction 0.370595 Eh
Thermal correction to Energy 0.395765 Eh
Thermal correction to Enthalpy 0.396710 Eh
Thermal correction to Gibbs Free Energy 0.310378 Eh
Sum of electronic and zero-point Energies -1158.805381 Eh
Sum of electronic and thermal Energies -1158.780211 Eh
Sum of electronic and thermal Enthalpies -1158.779267 Eh
Sum of electronic and thermal Free Energies -1158.865599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6557 3.8830 -1.3126 11.4169

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.9713 -160.9311 -152.8623 -26.9800 4.8104 -0.9858

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