GENERAL INFO

Title: 000238698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H20N2
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: -1110.74605873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.7542 0.0000 0.7542

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8616 -171.7710 -144.6720 0.0002 14.3267 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -1110.74605844 Eh
Zero-point correction 0.376923 Eh
Thermal correction to Energy 0.399473 Eh
Thermal correction to Enthalpy 0.400417 Eh
Thermal correction to Gibbs Free Energy 0.321780 Eh
Sum of electronic and zero-point Energies -1110.369135 Eh
Sum of electronic and thermal Energies -1110.346586 Eh
Sum of electronic and thermal Enthalpies -1110.345642 Eh
Sum of electronic and thermal Free Energies -1110.424278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.7542 0.7542

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8370 -144.6966 -171.9081 14.3010 0.0000 0.0000

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