GENERAL INFO

Title: 000181696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16
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: -770.710573159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4416 -0.7138 -0.0078 0.8394

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7521 -99.8638 -125.3276 -0.3230 -0.0524 0.0455

JOB |

Energies

Energy Value Units
SCF Done: -770.710560773 Eh
Zero-point correction 0.292467 Eh
Thermal correction to Energy 0.308070 Eh
Thermal correction to Enthalpy 0.309015 Eh
Thermal correction to Gibbs Free Energy 0.250225 Eh
Sum of electronic and zero-point Energies -770.418093 Eh
Sum of electronic and thermal Energies -770.402490 Eh
Sum of electronic and thermal Enthalpies -770.401546 Eh
Sum of electronic and thermal Free Energies -770.460336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4549 0.7055 0.0057 0.8394

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7507 -99.9713 -125.3277 0.3002 -0.0101 0.0116

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