GENERAL INFO

Title: 000022604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19085
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: -1065.89373031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8547 -2.0166 2.3565 10.3312

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2314 -132.8185 -137.3220 8.6533 1.0339 -3.8698

JOB |

Energies

Energy Value Units
SCF Done: -1065.89373171 Eh
Zero-point correction 0.351907 Eh
Thermal correction to Energy 0.373704 Eh
Thermal correction to Enthalpy 0.374649 Eh
Thermal correction to Gibbs Free Energy 0.298675 Eh
Sum of electronic and zero-point Energies -1065.541824 Eh
Sum of electronic and thermal Energies -1065.520027 Eh
Sum of electronic and thermal Enthalpies -1065.519083 Eh
Sum of electronic and thermal Free Energies -1065.595057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8782 -1.8826 -2.3695 10.3314

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6189 -133.4872 -137.6680 -7.5727 1.9159 3.4304

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