GENERAL INFO

Title: 000230944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H17N5
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: -1196.94489098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2693 -2.7230 -0.7594 4.3220

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7411 -146.1693 -165.5024 -4.1260 0.4497 11.9400

JOB |

Energies

Energy Value Units
SCF Done: -1196.94486010 Eh
Zero-point correction 0.351738 Eh
Thermal correction to Energy 0.374070 Eh
Thermal correction to Enthalpy 0.375014 Eh
Thermal correction to Gibbs Free Energy 0.298495 Eh
Sum of electronic and zero-point Energies -1196.593122 Eh
Sum of electronic and thermal Energies -1196.570791 Eh
Sum of electronic and thermal Enthalpies -1196.569846 Eh
Sum of electronic and thermal Free Energies -1196.646365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2934 -2.7869 -0.2447 4.3212

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8269 -142.8451 -168.9090 -3.9589 0.6558 8.1264

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