GENERAL INFO

Title: 000004823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 N 4 O 2
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: -1102.85128531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7102 -5.6025 -0.6422 8.0254

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9223 -130.2524 -149.3812 23.3688 4.7568 3.2208

JOB |

Energies

Energy Value Units
SCF Done: -1102.85127765 Eh
Zero-point correction 0.337273 Eh
Thermal correction to Energy 0.358734 Eh
Thermal correction to Enthalpy 0.359678 Eh
Thermal correction to Gibbs Free Energy 0.285208 Eh
Sum of electronic and zero-point Energies -1102.514005 Eh
Sum of electronic and thermal Energies -1102.492544 Eh
Sum of electronic and thermal Enthalpies -1102.491600 Eh
Sum of electronic and thermal Free Energies -1102.566070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7509 -5.5958 -0.1431 8.0254

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3552 -131.2200 -149.8003 23.5367 2.5314 1.3787

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