GENERAL INFO

Title: 000009127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8281
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: -1075.20160798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0378 -0.0335 -0.0001 0.0506

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1799 -134.3332 -172.6193 0.2251 0.0000 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1075.20160725 Eh
Zero-point correction 0.343094 Eh
Thermal correction to Energy 0.361597 Eh
Thermal correction to Enthalpy 0.362541 Eh
Thermal correction to Gibbs Free Energy 0.296969 Eh
Sum of electronic and zero-point Energies -1074.858513 Eh
Sum of electronic and thermal Energies -1074.840010 Eh
Sum of electronic and thermal Enthalpies -1074.839066 Eh
Sum of electronic and thermal Free Energies -1074.904638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0379 0.0334 0.0001 0.0505

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1775 -134.3352 -172.6193 -0.2217 0.0000 -0.0021

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