GENERAL INFO

Title: 000253021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H22N2
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: -1111.90931726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6462 -1.8372 -0.3974 1.9877

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8572 -146.6761 -155.8187 -0.9702 1.8600 -5.3698

JOB |

Energies

Energy Value Units
SCF Done: -1111.90932435 Eh
Zero-point correction 0.401857 Eh
Thermal correction to Energy 0.425041 Eh
Thermal correction to Enthalpy 0.425985 Eh
Thermal correction to Gibbs Free Energy 0.346276 Eh
Sum of electronic and zero-point Energies -1111.507467 Eh
Sum of electronic and thermal Energies -1111.484284 Eh
Sum of electronic and thermal Enthalpies -1111.483339 Eh
Sum of electronic and thermal Free Energies -1111.563049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3054 -1.8783 0.5745 1.9878

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8758 -145.7526 -156.7252 -0.4825 0.9262 4.6293

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