GENERAL INFO

Title: 000042030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27027
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: -843.483490133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3822 -0.8344 0.0055 1.6146

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5544 -108.0658 -129.3324 3.4767 -0.1779 -0.2458

JOB |

Energies

Energy Value Units
SCF Done: -843.483494084 Eh
Zero-point correction 0.253514 Eh
Thermal correction to Energy 0.268015 Eh
Thermal correction to Enthalpy 0.268959 Eh
Thermal correction to Gibbs Free Energy 0.212701 Eh
Sum of electronic and zero-point Energies -843.229980 Eh
Sum of electronic and thermal Energies -843.215479 Eh
Sum of electronic and thermal Enthalpies -843.214535 Eh
Sum of electronic and thermal Free Energies -843.270793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3731 -0.8494 -0.0005 1.6146

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5080 -108.0675 -129.3354 -3.2836 0.0044 -0.0062

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