GENERAL INFO

Title: 000143815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -773.004635001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1849 0.0000 0.0000 0.1849

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4126 -106.9992 -133.4522 0.0000 -0.0004 -0.0146

JOB |

Energies

Energy Value Units
SCF Done: -773.004635006 Eh
Zero-point correction 0.340481 Eh
Thermal correction to Energy 0.354541 Eh
Thermal correction to Enthalpy 0.355486 Eh
Thermal correction to Gibbs Free Energy 0.301033 Eh
Sum of electronic and zero-point Energies -772.664154 Eh
Sum of electronic and thermal Energies -772.650094 Eh
Sum of electronic and thermal Enthalpies -772.649149 Eh
Sum of electronic and thermal Free Energies -772.703602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1849 0.0000 0.0000 0.1849

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4169 -106.9992 -133.4522 0.0000 0.0001 -0.0007

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