GENERAL INFO

Title: 000198438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -848.023678181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2441 -0.8434 0.1037 1.5067

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7583 -113.4225 -135.7192 2.1463 -0.6427 -2.3413

JOB |

Energies

Energy Value Units
SCF Done: -848.023678270 Eh
Zero-point correction 0.326230 Eh
Thermal correction to Energy 0.343627 Eh
Thermal correction to Enthalpy 0.344571 Eh
Thermal correction to Gibbs Free Energy 0.279459 Eh
Sum of electronic and zero-point Energies -847.697448 Eh
Sum of electronic and thermal Energies -847.680051 Eh
Sum of electronic and thermal Enthalpies -847.679107 Eh
Sum of electronic and thermal Free Energies -847.744219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2541 0.8276 -0.1108 1.5067

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9303 -113.5992 -135.6712 -1.9634 0.6759 -2.5472

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