GENERAL INFO

Title: 000090643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -809.952312020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7816 -0.0066 -0.0683 0.7846

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8232 -107.5372 -130.3437 -0.0873 0.2163 -1.7627

JOB |

Energies

Energy Value Units
SCF Done: -809.952297553 Eh
Zero-point correction 0.319671 Eh
Thermal correction to Energy 0.336865 Eh
Thermal correction to Enthalpy 0.337809 Eh
Thermal correction to Gibbs Free Energy 0.275672 Eh
Sum of electronic and zero-point Energies -809.632627 Eh
Sum of electronic and thermal Energies -809.615433 Eh
Sum of electronic and thermal Enthalpies -809.614488 Eh
Sum of electronic and thermal Free Energies -809.676626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7812 -0.0030 -0.0710 0.7845

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9539 -107.4404 -130.4372 -0.0976 -0.2775 0.9615

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