GENERAL INFO

Title: 000150229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 4 O 1
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: -1030.12815193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4753 0.7555 -3.0771 9.0482

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7091 -119.5779 -150.6518 -19.2329 5.7687 -0.7697

JOB |

Energies

Energy Value Units
SCF Done: -1030.12816272 Eh
Zero-point correction 0.376128 Eh
Thermal correction to Energy 0.398978 Eh
Thermal correction to Enthalpy 0.399922 Eh
Thermal correction to Gibbs Free Energy 0.322739 Eh
Sum of electronic and zero-point Energies -1029.752034 Eh
Sum of electronic and thermal Energies -1029.729185 Eh
Sum of electronic and thermal Enthalpies -1029.728241 Eh
Sum of electronic and thermal Free Energies -1029.805424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3874 2.7060 2.0495 9.0483

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5036 -125.5646 -148.7518 17.3458 1.2346 -5.0751

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