GENERAL INFO

Title: 000153727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1068.16548007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3401 0.2372 1.0415 1.7137

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8943 -130.1826 -152.4881 -17.0700 -0.7327 6.5780

JOB |

Energies

Energy Value Units
SCF Done: -1068.16537795 Eh
Zero-point correction 0.381900 Eh
Thermal correction to Energy 0.404390 Eh
Thermal correction to Enthalpy 0.405334 Eh
Thermal correction to Gibbs Free Energy 0.329771 Eh
Sum of electronic and zero-point Energies -1067.783478 Eh
Sum of electronic and thermal Energies -1067.760988 Eh
Sum of electronic and thermal Enthalpies -1067.760044 Eh
Sum of electronic and thermal Free Energies -1067.835607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2844 0.4055 1.0591 1.7134

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3877 -128.5288 -154.2252 -17.0733 1.6478 3.6663

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