GENERAL INFO

Title: 000184897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -769.496891888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3133 -0.4034 -0.0890 1.3768

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5186 -98.9034 -123.3094 2.8467 0.1103 0.1683

JOB |

Energies

Energy Value Units
SCF Done: -769.496895063 Eh
Zero-point correction 0.271553 Eh
Thermal correction to Energy 0.285462 Eh
Thermal correction to Enthalpy 0.286406 Eh
Thermal correction to Gibbs Free Energy 0.231393 Eh
Sum of electronic and zero-point Energies -769.225342 Eh
Sum of electronic and thermal Energies -769.211433 Eh
Sum of electronic and thermal Enthalpies -769.210489 Eh
Sum of electronic and thermal Free Energies -769.265502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3170 -0.3913 0.0888 1.3768

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6203 -98.9844 -123.3103 -2.7625 0.1190 -0.0778

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