GENERAL INFO

Title: 000027113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1143.29149836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0664 -3.0720 -1.7284 4.6720

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7346 -149.8791 -150.9909 -14.1685 8.2008 3.1582

JOB |

Energies

Energy Value Units
SCF Done: -1143.29152930 Eh
Zero-point correction 0.384879 Eh
Thermal correction to Energy 0.409760 Eh
Thermal correction to Enthalpy 0.410704 Eh
Thermal correction to Gibbs Free Energy 0.329870 Eh
Sum of electronic and zero-point Energies -1142.906650 Eh
Sum of electronic and thermal Energies -1142.881770 Eh
Sum of electronic and thermal Enthalpies -1142.880825 Eh
Sum of electronic and thermal Free Energies -1142.961659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0037 1.7885 3.1008 4.6729

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0701 -152.7964 -148.3844 16.5363 -0.8487 1.6187

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