GENERAL INFO

Title: 000143044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 8
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: -613.520686808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 -0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2189 -83.9802 -97.6776 0.0002 -0.0009 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -613.520686810 Eh
Zero-point correction 0.177008 Eh
Thermal correction to Energy 0.188404 Eh
Thermal correction to Enthalpy 0.189349 Eh
Thermal correction to Gibbs Free Energy 0.139873 Eh
Sum of electronic and zero-point Energies -613.343679 Eh
Sum of electronic and thermal Energies -613.332282 Eh
Sum of electronic and thermal Enthalpies -613.331338 Eh
Sum of electronic and thermal Free Energies -613.380814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2189 -83.9801 -97.6776 -0.0002 -0.0009 0.0002

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