GENERAL INFO

Title: 000296824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H20N2
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: -1034.66264021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2502 -1.6684 0.8973 2.2697

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5839 -140.9939 -148.4547 -2.7604 -7.0198 -9.1173

JOB |

Energies

Energy Value Units
SCF Done: -1034.66264537 Eh
Zero-point correction 0.369032 Eh
Thermal correction to Energy 0.389396 Eh
Thermal correction to Enthalpy 0.390340 Eh
Thermal correction to Gibbs Free Energy 0.316660 Eh
Sum of electronic and zero-point Energies -1034.293613 Eh
Sum of electronic and thermal Energies -1034.273249 Eh
Sum of electronic and thermal Enthalpies -1034.272305 Eh
Sum of electronic and thermal Free Energies -1034.345985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7549 -1.9578 0.8639 2.2692

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1032 -142.2092 -148.6208 1.4356 -2.0895 -10.9146

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