GENERAL INFO

Title: 000139693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74250
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: -1075.19616954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0105 -0.0373 0.0000 0.0388

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2984 -134.3631 -172.6225 -0.0267 -0.0035 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1075.19616983 Eh
Zero-point correction 0.342682 Eh
Thermal correction to Energy 0.361247 Eh
Thermal correction to Enthalpy 0.362191 Eh
Thermal correction to Gibbs Free Energy 0.296164 Eh
Sum of electronic and zero-point Energies -1074.853488 Eh
Sum of electronic and thermal Energies -1074.834923 Eh
Sum of electronic and thermal Enthalpies -1074.833979 Eh
Sum of electronic and thermal Free Energies -1074.900006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0105 0.0373 0.0000 0.0388

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2987 -134.3627 -172.6225 0.0254 0.0035 0.0021

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