GENERAL INFO

Title: 000154479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 4 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: -1104.06778689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1866 -1.6391 0.5618 2.1001

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3209 -147.6898 -150.7000 -4.8975 3.4913 0.9688

JOB |

Energies

Energy Value Units
SCF Done: -1104.06782679 Eh
Zero-point correction 0.358512 Eh
Thermal correction to Energy 0.380896 Eh
Thermal correction to Enthalpy 0.381840 Eh
Thermal correction to Gibbs Free Energy 0.306595 Eh
Sum of electronic and zero-point Energies -1103.709315 Eh
Sum of electronic and thermal Energies -1103.686931 Eh
Sum of electronic and thermal Enthalpies -1103.685987 Eh
Sum of electronic and thermal Free Energies -1103.761231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2629 1.6055 0.4875 2.1001

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3765 -148.2528 -150.6892 -3.3885 -2.8808 -1.3065

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