GENERAL INFO

Title: 000023157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16301
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: -1065.88199355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8939 -2.3935 3.3871 10.7280

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2826 -124.5131 -139.6734 -1.2187 5.6172 -8.3512

JOB |

Energies

Energy Value Units
SCF Done: -1065.88196695 Eh
Zero-point correction 0.351531 Eh
Thermal correction to Energy 0.373459 Eh
Thermal correction to Enthalpy 0.374403 Eh
Thermal correction to Gibbs Free Energy 0.298067 Eh
Sum of electronic and zero-point Energies -1065.530436 Eh
Sum of electronic and thermal Energies -1065.508508 Eh
Sum of electronic and thermal Enthalpies -1065.507564 Eh
Sum of electronic and thermal Free Energies -1065.583900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9798 -2.4258 -3.1005 10.7282

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4865 -124.2992 -139.7663 2.2560 5.3798 7.7204

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