GENERAL INFO

Title: 000210539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -1067.14748295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6934 -0.3347 -0.6658 1.0179

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5919 -135.0602 -139.9364 -1.9439 -5.2302 1.4872

JOB |

Energies

Energy Value Units
SCF Done: -1067.14743324 Eh
Zero-point correction 0.374075 Eh
Thermal correction to Energy 0.393969 Eh
Thermal correction to Enthalpy 0.394914 Eh
Thermal correction to Gibbs Free Energy 0.322977 Eh
Sum of electronic and zero-point Energies -1066.773358 Eh
Sum of electronic and thermal Energies -1066.753464 Eh
Sum of electronic and thermal Enthalpies -1066.752520 Eh
Sum of electronic and thermal Free Energies -1066.824456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6976 -0.2097 0.7117 1.0184

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5556 -135.7573 -139.2530 1.0061 -5.4053 -2.2889

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