GENERAL INFO

Title: 000138240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18
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: -771.836457165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0633 0.0000 0.1759 0.1869

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8951 -103.7698 -119.7271 0.0039 -13.5734 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -771.836488127 Eh
Zero-point correction 0.315018 Eh
Thermal correction to Energy 0.330103 Eh
Thermal correction to Enthalpy 0.331047 Eh
Thermal correction to Gibbs Free Energy 0.273623 Eh
Sum of electronic and zero-point Energies -771.521470 Eh
Sum of electronic and thermal Energies -771.506385 Eh
Sum of electronic and thermal Enthalpies -771.505441 Eh
Sum of electronic and thermal Free Energies -771.562865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0856 0.0000 0.1657 0.1865

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4166 -103.7694 -123.2043 -0.0007 12.7362 0.0009

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