GENERAL INFO

Title: 000289958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18N4O
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: -1027.68591945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5418 7.5559 -1.5740 8.1259

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1328 -130.4752 -144.8418 -5.2284 5.9993 3.8478

JOB |

Energies

Energy Value Units
SCF Done: -1027.68593187 Eh
Zero-point correction 0.333039 Eh
Thermal correction to Energy 0.353736 Eh
Thermal correction to Enthalpy 0.354680 Eh
Thermal correction to Gibbs Free Energy 0.280418 Eh
Sum of electronic and zero-point Energies -1027.352893 Eh
Sum of electronic and thermal Energies -1027.332196 Eh
Sum of electronic and thermal Enthalpies -1027.331251 Eh
Sum of electronic and thermal Free Energies -1027.405514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5737 7.5000 1.7766 8.1259

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9446 -130.8800 -145.0628 5.0703 6.1222 -3.5592

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