GENERAL INFO

Title: 000037880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25245
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: -843.483077493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7959 -0.2146 0.0164 1.8087

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9281 -99.3704 -129.3168 -2.6049 0.0163 0.3138

JOB |

Energies

Energy Value Units
SCF Done: -843.483086809 Eh
Zero-point correction 0.253633 Eh
Thermal correction to Energy 0.268093 Eh
Thermal correction to Enthalpy 0.269037 Eh
Thermal correction to Gibbs Free Energy 0.212732 Eh
Sum of electronic and zero-point Energies -843.229454 Eh
Sum of electronic and thermal Energies -843.214994 Eh
Sum of electronic and thermal Enthalpies -843.214050 Eh
Sum of electronic and thermal Free Energies -843.270354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7933 0.2358 0.0075 1.8087

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7893 -99.3156 -129.3196 -2.4102 0.0205 0.0209

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