GENERAL INFO

Title: 000157071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 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: -843.487645866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0974 1.6784 -0.0003 1.6812

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2373 -93.8560 -129.3216 7.2849 -0.0010 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -843.487676104 Eh
Zero-point correction 0.253831 Eh
Thermal correction to Energy 0.268164 Eh
Thermal correction to Enthalpy 0.269108 Eh
Thermal correction to Gibbs Free Energy 0.213269 Eh
Sum of electronic and zero-point Energies -843.233845 Eh
Sum of electronic and thermal Energies -843.219512 Eh
Sum of electronic and thermal Enthalpies -843.218568 Eh
Sum of electronic and thermal Free Energies -843.274407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2018 -1.6689 0.0003 1.6811

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3075 -94.9014 -129.3194 -7.8104 0.0010 -0.0006

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