GENERAL INFO

Title: 000293765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N6O3
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: -1289.67578611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7182 2.4368 0.5316 3.6891

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1866 -160.4286 -161.8467 -16.1530 11.8417 -3.2140

JOB |

Energies

Energy Value Units
SCF Done: -1289.67573694 Eh
Zero-point correction 0.393639 Eh
Thermal correction to Energy 0.419868 Eh
Thermal correction to Enthalpy 0.420812 Eh
Thermal correction to Gibbs Free Energy 0.335415 Eh
Sum of electronic and zero-point Energies -1289.282098 Eh
Sum of electronic and thermal Energies -1289.255869 Eh
Sum of electronic and thermal Enthalpies -1289.254925 Eh
Sum of electronic and thermal Free Energies -1289.340322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9733 -2.8772 -1.1953 3.6879

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8979 -149.7158 -164.2814 22.1890 -4.8278 -0.8618

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