GENERAL INFO

Title: 000040224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14
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: -693.391503982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3026 0.7206 0.0055 0.7816

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0789 -90.4816 -112.2584 1.4756 -0.4985 -1.6208

JOB |

Energies

Energy Value Units
SCF Done: -693.391492294 Eh
Zero-point correction 0.258713 Eh
Thermal correction to Energy 0.272121 Eh
Thermal correction to Enthalpy 0.273065 Eh
Thermal correction to Gibbs Free Energy 0.218905 Eh
Sum of electronic and zero-point Energies -693.132780 Eh
Sum of electronic and thermal Energies -693.119371 Eh
Sum of electronic and thermal Enthalpies -693.118427 Eh
Sum of electronic and thermal Free Energies -693.172587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3179 0.7139 -0.0042 0.7815

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0453 -90.6267 -112.2126 1.4356 -0.6839 -1.8681

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