GENERAL INFO

Title: 000266241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H22N6O2
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: -1404.77677095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 3.1972 -0.0136 3.1972

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4199 -169.0463 -195.9418 0.0022 7.0467 -0.1621

JOB |

Energies

Energy Value Units
SCF Done: -1404.77677376 Eh
Zero-point correction 0.416395 Eh
Thermal correction to Energy 0.444885 Eh
Thermal correction to Enthalpy 0.445829 Eh
Thermal correction to Gibbs Free Energy 0.352401 Eh
Sum of electronic and zero-point Energies -1404.360379 Eh
Sum of electronic and thermal Energies -1404.331889 Eh
Sum of electronic and thermal Enthalpies -1404.330945 Eh
Sum of electronic and thermal Free Energies -1404.424372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 3.1975 -0.0032 3.1975

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9087 -165.5540 -196.4547 -0.0005 0.1921 0.0104

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