GENERAL INFO

Title: 000009056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20
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: -849.218479326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7954 -0.9318 0.0325 1.2256

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0854 -115.9870 -134.9563 -0.6115 0.2356 -1.2281

JOB |

Energies

Energy Value Units
SCF Done: -849.218480656 Eh
Zero-point correction 0.351575 Eh
Thermal correction to Energy 0.368200 Eh
Thermal correction to Enthalpy 0.369145 Eh
Thermal correction to Gibbs Free Energy 0.307897 Eh
Sum of electronic and zero-point Energies -848.866906 Eh
Sum of electronic and thermal Energies -848.850280 Eh
Sum of electronic and thermal Enthalpies -848.849336 Eh
Sum of electronic and thermal Free Energies -848.910583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7993 -0.9286 0.0295 1.2256

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2431 -116.0622 -134.9647 -0.7515 0.2240 -1.1620

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