GENERAL INFO

Title: 000266365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H18N6O2
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: -1402.40116702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0042 -7.3965 0.0099 7.3965

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.4215 -178.7283 -192.4787 -0.0244 1.4567 -0.0148

JOB |

Energies

Energy Value Units
SCF Done: -1402.40116982 Eh
Zero-point correction 0.371464 Eh
Thermal correction to Energy 0.398573 Eh
Thermal correction to Enthalpy 0.399517 Eh
Thermal correction to Gibbs Free Energy 0.309103 Eh
Sum of electronic and zero-point Energies -1402.029705 Eh
Sum of electronic and thermal Energies -1402.002597 Eh
Sum of electronic and thermal Enthalpies -1402.001652 Eh
Sum of electronic and thermal Free Energies -1402.092067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 7.3966 -0.0006 7.3966

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.4784 -174.8816 -192.4227 0.0005 -0.3145 0.0011

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