GENERAL INFO

Title: 000094572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16
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: -770.698983590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1514 0.5714 0.0001 0.5912

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1278 -99.4354 -125.4872 -0.4485 0.0001 -0.0038

JOB |

Energies

Energy Value Units
SCF Done: -770.698988488 Eh
Zero-point correction 0.293932 Eh
Thermal correction to Energy 0.308109 Eh
Thermal correction to Enthalpy 0.309053 Eh
Thermal correction to Gibbs Free Energy 0.253696 Eh
Sum of electronic and zero-point Energies -770.405057 Eh
Sum of electronic and thermal Energies -770.390879 Eh
Sum of electronic and thermal Enthalpies -770.389935 Eh
Sum of electronic and thermal Free Energies -770.445292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1621 0.5685 0.0001 0.5912

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1060 -99.5476 -125.4876 -0.4906 0.0001 -0.0039

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