GENERAL INFO

Title: 000247702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H24N6
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: -1331.85867505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.7720 0.0014 4.7720

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3473 -189.1485 -179.5882 0.0063 13.1485 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1331.85866983 Eh
Zero-point correction 0.444269 Eh
Thermal correction to Energy 0.472180 Eh
Thermal correction to Enthalpy 0.473124 Eh
Thermal correction to Gibbs Free Energy 0.380980 Eh
Sum of electronic and zero-point Energies -1331.414400 Eh
Sum of electronic and thermal Energies -1331.386490 Eh
Sum of electronic and thermal Enthalpies -1331.385546 Eh
Sum of electronic and thermal Free Energies -1331.477690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 -4.7721 4.7721

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5926 -179.3442 -189.6179 -13.6932 0.0009 0.0005

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