GENERAL INFO

Title: 000101802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 O 1
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: -885.015033581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -3.3018 -0.0014 3.3018

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8341 -118.8916 -140.7483 0.0008 0.0723 0.0081

JOB |

Energies

Energy Value Units
SCF Done: -885.015033583 Eh
Zero-point correction 0.319114 Eh
Thermal correction to Energy 0.339062 Eh
Thermal correction to Enthalpy 0.340006 Eh
Thermal correction to Gibbs Free Energy 0.266597 Eh
Sum of electronic and zero-point Energies -884.695920 Eh
Sum of electronic and thermal Energies -884.675972 Eh
Sum of electronic and thermal Enthalpies -884.675028 Eh
Sum of electronic and thermal Free Energies -884.748436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.3018 0.0000 3.3018

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8342 -118.9772 -140.7484 0.0000 -0.0008 0.0013

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