GENERAL INFO

Title: 000094466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18
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: -848.057217073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0842 0.0842

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7048 -116.4245 -133.3389 -1.8585 -0.0003 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -848.057306354 Eh
Zero-point correction 0.331047 Eh
Thermal correction to Energy 0.346311 Eh
Thermal correction to Enthalpy 0.347255 Eh
Thermal correction to Gibbs Free Energy 0.289818 Eh
Sum of electronic and zero-point Energies -847.726260 Eh
Sum of electronic and thermal Energies -847.710996 Eh
Sum of electronic and thermal Enthalpies -847.710052 Eh
Sum of electronic and thermal Free Energies -847.767488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0841 0.0841

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6042 -116.5200 -133.3391 1.5798 -0.0002 0.0006

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