GENERAL INFO

Title: 000144361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77277
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: -773.018747132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.2657 0.2657

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0603 -131.2658 -107.6979 0.0495 0.0000 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -773.018748154 Eh
Zero-point correction 0.340866 Eh
Thermal correction to Energy 0.353997 Eh
Thermal correction to Enthalpy 0.354941 Eh
Thermal correction to Gibbs Free Energy 0.303630 Eh
Sum of electronic and zero-point Energies -772.677883 Eh
Sum of electronic and thermal Energies -772.664752 Eh
Sum of electronic and thermal Enthalpies -772.663807 Eh
Sum of electronic and thermal Free Energies -772.715118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.2657 0.0000 0.2657

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0601 -107.7072 -131.2658 0.0000 0.0045 -0.0003

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