GENERAL INFO

Title: 000146322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12
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: -692.195493744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2408 0.0382 0.0255 0.2451

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0645 -88.3237 -112.5202 -0.1126 0.7293 -2.1837

JOB |

Energies

Energy Value Units
SCF Done: -692.195515050 Eh
Zero-point correction 0.236488 Eh
Thermal correction to Energy 0.249229 Eh
Thermal correction to Enthalpy 0.250173 Eh
Thermal correction to Gibbs Free Energy 0.197525 Eh
Sum of electronic and zero-point Energies -691.959027 Eh
Sum of electronic and thermal Energies -691.946286 Eh
Sum of electronic and thermal Enthalpies -691.945342 Eh
Sum of electronic and thermal Free Energies -691.997990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2413 0.0363 -0.0208 0.2449

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0302 -88.1484 -112.7135 0.1666 0.0505 0.7608

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