GENERAL INFO

Title: 000126301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65519
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: -1067.19291488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9348 -0.8702 -1.6861 4.3684

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0616 -120.2316 -148.8493 -18.4675 -4.6323 -11.0130

JOB |

Energies

Energy Value Units
SCF Done: -1067.19288179 Eh
Zero-point correction 0.376246 Eh
Thermal correction to Energy 0.399502 Eh
Thermal correction to Enthalpy 0.400446 Eh
Thermal correction to Gibbs Free Energy 0.321844 Eh
Sum of electronic and zero-point Energies -1066.816635 Eh
Sum of electronic and thermal Energies -1066.793380 Eh
Sum of electronic and thermal Enthalpies -1066.792435 Eh
Sum of electronic and thermal Free Energies -1066.871038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9738 -0.6724 -1.6854 4.3685

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9819 -121.9075 -148.8798 -20.0398 -3.7899 -10.9888

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