GENERAL INFO

Title: 000051666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32180
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: -771.864718279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4136 0.4545 0.2524 0.6643

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9653 -102.9147 -123.5581 -2.2347 0.5028 0.0920

JOB |

Energies

Energy Value Units
SCF Done: -771.864709334 Eh
Zero-point correction 0.314393 Eh
Thermal correction to Energy 0.330479 Eh
Thermal correction to Enthalpy 0.331423 Eh
Thermal correction to Gibbs Free Energy 0.272000 Eh
Sum of electronic and zero-point Energies -771.550317 Eh
Sum of electronic and thermal Energies -771.534231 Eh
Sum of electronic and thermal Enthalpies -771.533286 Eh
Sum of electronic and thermal Free Energies -771.592710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4210 -0.4469 0.2538 0.6644

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8850 -103.0470 -123.5610 -2.2639 -0.3829 -0.0337

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