GENERAL INFO

Title: 000151858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 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: -1142.10369746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0013 -2.4407 2.4407

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6688 -158.6404 -151.1807 16.7713 -0.0099 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -1142.10370244 Eh
Zero-point correction 0.361463 Eh
Thermal correction to Energy 0.386326 Eh
Thermal correction to Enthalpy 0.387270 Eh
Thermal correction to Gibbs Free Energy 0.305111 Eh
Sum of electronic and zero-point Energies -1141.742239 Eh
Sum of electronic and thermal Energies -1141.717377 Eh
Sum of electronic and thermal Enthalpies -1141.716433 Eh
Sum of electronic and thermal Free Energies -1141.798591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0003 2.4407 2.4407

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1477 -159.1631 -152.4786 -14.7384 -0.0010 0.0007

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