GENERAL INFO

Title: 000238872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H18
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: -1000.19859448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0045 1.0807 0.0001 1.0807

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6452 -139.3423 -145.6028 0.0278 0.0060 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -1000.19859407 Eh
Zero-point correction 0.348232 Eh
Thermal correction to Energy 0.367314 Eh
Thermal correction to Enthalpy 0.368258 Eh
Thermal correction to Gibbs Free Energy 0.299284 Eh
Sum of electronic and zero-point Energies -999.850362 Eh
Sum of electronic and thermal Energies -999.831280 Eh
Sum of electronic and thermal Enthalpies -999.830336 Eh
Sum of electronic and thermal Free Energies -999.899310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0807 0.0002 0.0001 1.0807

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3448 -132.6451 -145.6028 0.0018 0.0017 0.0060

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