GENERAL INFO

Title: 000063119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 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: -1140.97454942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 -0.0003 -0.0005 0.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5835 -154.7942 -153.5088 5.9605 -4.7783 -4.2812

JOB |

Energies

Energy Value Units
SCF Done: -1140.97454853 Eh
Zero-point correction 0.343898 Eh
Thermal correction to Energy 0.365300 Eh
Thermal correction to Enthalpy 0.366244 Eh
Thermal correction to Gibbs Free Energy 0.292526 Eh
Sum of electronic and zero-point Energies -1140.630650 Eh
Sum of electronic and thermal Energies -1140.609248 Eh
Sum of electronic and thermal Enthalpies -1140.608304 Eh
Sum of electronic and thermal Free Energies -1140.682022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 0.0003 0.0005 0.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6879 -154.4240 -153.7735 -6.4213 4.4799 -4.3398

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