GENERAL INFO

Title: 000132127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74866
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: -1143.31154513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1279 -2.2158 0.8667 3.1920

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4586 -156.5792 -157.1718 0.6591 1.5656 0.7018

JOB |

Energies

Energy Value Units
SCF Done: -1143.31151616 Eh
Zero-point correction 0.386527 Eh
Thermal correction to Energy 0.409296 Eh
Thermal correction to Enthalpy 0.410240 Eh
Thermal correction to Gibbs Free Energy 0.333901 Eh
Sum of electronic and zero-point Energies -1142.924990 Eh
Sum of electronic and thermal Energies -1142.902220 Eh
Sum of electronic and thermal Enthalpies -1142.901276 Eh
Sum of electronic and thermal Free Energies -1142.977615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1636 -2.3003 -0.4647 3.1919

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7118 -157.2027 -156.8738 -1.6186 1.7231 -0.8326

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