GENERAL INFO

Title: 000227538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18N6
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: -1061.93860686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5787 -2.8272 -1.0298 3.0641

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4024 -153.7817 -136.4879 -6.2312 -2.1926 -2.1146

JOB |

Energies

Energy Value Units
SCF Done: -1061.93858239 Eh
Zero-point correction 0.341303 Eh
Thermal correction to Energy 0.362035 Eh
Thermal correction to Enthalpy 0.362980 Eh
Thermal correction to Gibbs Free Energy 0.286323 Eh
Sum of electronic and zero-point Energies -1061.597280 Eh
Sum of electronic and thermal Energies -1061.576547 Eh
Sum of electronic and thermal Enthalpies -1061.575603 Eh
Sum of electronic and thermal Free Energies -1061.652260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2469 -2.9019 -0.9513 3.0638

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1511 -152.0268 -136.3028 -8.9016 -2.2215 -1.2330

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