GENERAL INFO

Title: 000211088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15N3O
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: -857.077289988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9902 -0.1065 -0.9857 2.2235

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2367 -104.7741 -122.2352 -14.7370 -7.1695 -1.9605

JOB |

Energies

Energy Value Units
SCF Done: -857.077242931 Eh
Zero-point correction 0.277983 Eh
Thermal correction to Energy 0.293652 Eh
Thermal correction to Enthalpy 0.294596 Eh
Thermal correction to Gibbs Free Energy 0.233005 Eh
Sum of electronic and zero-point Energies -856.799260 Eh
Sum of electronic and thermal Energies -856.783591 Eh
Sum of electronic and thermal Enthalpies -856.782647 Eh
Sum of electronic and thermal Free Energies -856.844238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9278 0.3112 -1.0623 2.2230

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9360 -104.4031 -120.9098 -15.1141 5.0495 3.1621

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