GENERAL INFO

Title: 000206019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H22N4O
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: -1220.32854564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8958 -0.8019 -2.5124 2.7853

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0084 -154.6698 -177.3132 -45.5781 -0.2983 0.0749

JOB |

Energies

Energy Value Units
SCF Done: -1220.32853611 Eh
Zero-point correction 0.405184 Eh
Thermal correction to Energy 0.430430 Eh
Thermal correction to Enthalpy 0.431375 Eh
Thermal correction to Gibbs Free Energy 0.346005 Eh
Sum of electronic and zero-point Energies -1219.923352 Eh
Sum of electronic and thermal Energies -1219.898106 Eh
Sum of electronic and thermal Enthalpies -1219.897161 Eh
Sum of electronic and thermal Free Energies -1219.982531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8966 -0.8295 2.5031 2.7852

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5266 -155.2540 -177.2566 45.4277 -0.0720 0.1036

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