GENERAL INFO

Title: 000295785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18N4O2
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: -1102.89267698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9310 0.6018 0.0162 1.1087

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7077 -134.3323 -150.9555 -2.6881 -3.6494 -3.5096

JOB |

Energies

Energy Value Units
SCF Done: -1102.89266129 Eh
Zero-point correction 0.337064 Eh
Thermal correction to Energy 0.358839 Eh
Thermal correction to Enthalpy 0.359784 Eh
Thermal correction to Gibbs Free Energy 0.283711 Eh
Sum of electronic and zero-point Energies -1102.555597 Eh
Sum of electronic and thermal Energies -1102.533822 Eh
Sum of electronic and thermal Enthalpies -1102.532878 Eh
Sum of electronic and thermal Free Energies -1102.608950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9524 -0.5672 -0.0009 1.1084

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6322 -134.3845 -151.2327 1.7097 2.5285 -3.4336

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