GENERAL INFO

Title: 000282764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H24
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: -1003.84259760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8802 0.0209 0.0275 0.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9976 -135.8331 -161.7780 -0.2736 6.2823 -1.5851

JOB |

Energies

Energy Value Units
SCF Done: -1003.84254503 Eh
Zero-point correction 0.416867 Eh
Thermal correction to Energy 0.438745 Eh
Thermal correction to Enthalpy 0.439690 Eh
Thermal correction to Gibbs Free Energy 0.363139 Eh
Sum of electronic and zero-point Energies -1003.425678 Eh
Sum of electronic and thermal Energies -1003.403800 Eh
Sum of electronic and thermal Enthalpies -1003.402855 Eh
Sum of electronic and thermal Free Energies -1003.479406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8806 -0.0257 0.0217 0.8813

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6715 -135.7348 -161.7579 -0.7379 -6.4899 -0.3829

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