GENERAL INFO

Title: 000143125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75854
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: -773.009599691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5040 -133.1864 -107.1033 0.0013 0.0000 0.0153

JOB |

Energies

Energy Value Units
SCF Done: -773.009599676 Eh
Zero-point correction 0.340424 Eh
Thermal correction to Energy 0.354470 Eh
Thermal correction to Enthalpy 0.355414 Eh
Thermal correction to Gibbs Free Energy 0.301833 Eh
Sum of electronic and zero-point Energies -772.669176 Eh
Sum of electronic and thermal Energies -772.655130 Eh
Sum of electronic and thermal Enthalpies -772.654186 Eh
Sum of electronic and thermal Free Energies -772.707766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5040 -107.1033 -133.1864 0.0000 0.0000 -0.0022

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