GENERAL INFO

Title: 000022602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -1065.89849661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6700 -1.9601 0.6628 7.9441

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4814 -135.6106 -138.7885 13.7048 -7.9319 -0.3461

JOB |

Energies

Energy Value Units
SCF Done: -1065.89841302 Eh
Zero-point correction 0.352090 Eh
Thermal correction to Energy 0.373909 Eh
Thermal correction to Enthalpy 0.374853 Eh
Thermal correction to Gibbs Free Energy 0.297572 Eh
Sum of electronic and zero-point Energies -1065.546323 Eh
Sum of electronic and thermal Energies -1065.524504 Eh
Sum of electronic and thermal Enthalpies -1065.523560 Eh
Sum of electronic and thermal Free Energies -1065.600841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7978 -1.1569 -0.9872 7.9448

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2660 -139.2230 -138.1474 -14.5166 -6.3746 0.0376

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