GENERAL INFO

Title: 000264491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H20
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: -1001.43337488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1547 1.0555 -0.0002 1.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9285 -129.2587 -152.7728 0.2631 -0.0013 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1001.43328857 Eh
Zero-point correction 0.370466 Eh
Thermal correction to Energy 0.391626 Eh
Thermal correction to Enthalpy 0.392570 Eh
Thermal correction to Gibbs Free Energy 0.318148 Eh
Sum of electronic and zero-point Energies -1001.062822 Eh
Sum of electronic and thermal Energies -1001.041663 Eh
Sum of electronic and thermal Enthalpies -1001.040719 Eh
Sum of electronic and thermal Free Energies -1001.115140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7367 -0.7725 0.0002 1.0675

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0263 -132.3702 -152.7708 4.3741 -0.0001 -0.0024

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