GENERAL INFO

Title: 000268404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H24N4
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: -1222.46382788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5327 -155.9533 -186.7234 -8.4306 -0.7600 1.1970

JOB |

Energies

Energy Value Units
SCF Done: -1222.46381252 Eh
Zero-point correction 0.436298 Eh
Thermal correction to Energy 0.461031 Eh
Thermal correction to Enthalpy 0.461976 Eh
Thermal correction to Gibbs Free Energy 0.378024 Eh
Sum of electronic and zero-point Energies -1222.027515 Eh
Sum of electronic and thermal Energies -1222.002781 Eh
Sum of electronic and thermal Enthalpies -1222.001837 Eh
Sum of electronic and thermal Free Energies -1222.085788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3217 -156.1265 -186.7596 8.6322 -0.1943 0.6388

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