GENERAL INFO

Title: 000153193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -768.289288263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7243 0.6307 -0.0153 0.9606

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2584 -97.1611 -124.1813 -0.5312 0.0181 0.3531

JOB |

Energies

Energy Value Units
SCF Done: -768.289283257 Eh
Zero-point correction 0.249719 Eh
Thermal correction to Energy 0.262924 Eh
Thermal correction to Enthalpy 0.263868 Eh
Thermal correction to Gibbs Free Energy 0.209708 Eh
Sum of electronic and zero-point Energies -768.039564 Eh
Sum of electronic and thermal Energies -768.026359 Eh
Sum of electronic and thermal Enthalpies -768.025415 Eh
Sum of electronic and thermal Free Energies -768.079575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7284 -0.6258 -0.0202 0.9606

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2970 -97.1523 -124.1852 -0.5645 -0.0284 -0.1362

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