GENERAL INFO

Title: 000190063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 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: -845.830956073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0876 -2.2110 -0.4648 2.2610

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5011 -120.3632 -124.7876 -0.3860 -0.8925 2.4843

JOB |

Energies

Energy Value Units
SCF Done: -845.830975718 Eh
Zero-point correction 0.296856 Eh
Thermal correction to Energy 0.313182 Eh
Thermal correction to Enthalpy 0.314126 Eh
Thermal correction to Gibbs Free Energy 0.253999 Eh
Sum of electronic and zero-point Energies -845.534119 Eh
Sum of electronic and thermal Energies -845.517794 Eh
Sum of electronic and thermal Enthalpies -845.516850 Eh
Sum of electronic and thermal Free Energies -845.576976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0116 -2.1963 0.5367 2.2609

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4844 -120.2801 -124.6044 -0.0630 -0.9319 -2.6731

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