GENERAL INFO

Title: 000264486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162844
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: -1001.44003116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4433 -0.2940 -0.7405 0.9117

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5843 -135.6963 -153.8150 3.7476 0.9281 -0.3000

JOB |

Energies

Energy Value Units
SCF Done: -1001.44004726 Eh
Zero-point correction 0.370855 Eh
Thermal correction to Energy 0.391619 Eh
Thermal correction to Enthalpy 0.392563 Eh
Thermal correction to Gibbs Free Energy 0.320317 Eh
Sum of electronic and zero-point Energies -1001.069193 Eh
Sum of electronic and thermal Energies -1001.048429 Eh
Sum of electronic and thermal Enthalpies -1001.047484 Eh
Sum of electronic and thermal Free Energies -1001.119730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4730 -0.2761 0.7289 0.9117

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1709 -136.1712 -153.8840 -3.4980 0.4305 0.6782

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