GENERAL INFO

Title: 000104409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83099
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: -771.872755515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.7336 0.0000 0.7336

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2231 -109.6133 -118.9433 0.0000 0.0005 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -771.872755518 Eh
Zero-point correction 0.310961 Eh
Thermal correction to Energy 0.326926 Eh
Thermal correction to Enthalpy 0.327870 Eh
Thermal correction to Gibbs Free Energy 0.267009 Eh
Sum of electronic and zero-point Energies -771.561794 Eh
Sum of electronic and thermal Energies -771.545829 Eh
Sum of electronic and thermal Enthalpies -771.544885 Eh
Sum of electronic and thermal Free Energies -771.605747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.7336 0.0000 0.7336

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2231 -109.6998 -118.9433 0.0000 0.0005 -0.0006

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