GENERAL INFO

Title: 000087665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 4 O 3
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: -1179.13980417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7755 0.3118 0.3550 0.9081

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7258 -155.3525 -146.8895 10.6812 -8.7556 -1.2532

JOB |

Energies

Energy Value Units
SCF Done: -1179.13982386 Eh
Zero-point correction 0.363670 Eh
Thermal correction to Energy 0.385903 Eh
Thermal correction to Enthalpy 0.386847 Eh
Thermal correction to Gibbs Free Energy 0.309626 Eh
Sum of electronic and zero-point Energies -1178.776154 Eh
Sum of electronic and thermal Energies -1178.753921 Eh
Sum of electronic and thermal Enthalpies -1178.752977 Eh
Sum of electronic and thermal Free Energies -1178.830198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8349 -0.1443 -0.3243 0.9072

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6415 -151.5038 -148.0763 -9.0917 8.7857 -2.6444

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