GENERAL INFO

Title: 000235623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137178
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: -1110.80375542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0072 -2.0089 -0.5786 2.0906

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2663 -139.4388 -169.2638 -2.7378 5.7829 1.6549

JOB |

Energies

Energy Value Units
SCF Done: -1110.80375488 Eh
Zero-point correction 0.383206 Eh
Thermal correction to Energy 0.404824 Eh
Thermal correction to Enthalpy 0.405768 Eh
Thermal correction to Gibbs Free Energy 0.331356 Eh
Sum of electronic and zero-point Energies -1110.420549 Eh
Sum of electronic and thermal Energies -1110.398931 Eh
Sum of electronic and thermal Enthalpies -1110.397987 Eh
Sum of electronic and thermal Free Energies -1110.472398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0163 2.0218 -0.5313 2.0905

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7487 -139.3038 -168.9379 -2.6028 -6.7280 -0.7575

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