GENERAL INFO

Title: 000181260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 16
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: -1075.19131440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0341 0.0050 0.0415 0.0539

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9404 -135.7281 -170.0862 0.4214 0.3021 3.1958

JOB |

Energies

Energy Value Units
SCF Done: -1075.19130410 Eh
Zero-point correction 0.342598 Eh
Thermal correction to Energy 0.361105 Eh
Thermal correction to Enthalpy 0.362050 Eh
Thermal correction to Gibbs Free Energy 0.296939 Eh
Sum of electronic and zero-point Energies -1074.848706 Eh
Sum of electronic and thermal Energies -1074.830199 Eh
Sum of electronic and thermal Enthalpies -1074.829254 Eh
Sum of electronic and thermal Free Energies -1074.894365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0341 0.0057 0.0414 0.0539

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9485 -135.6753 -170.1307 0.4377 0.1935 2.9541

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