GENERAL INFO

Title: 000187005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 12 O 2
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: -956.679705759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5391 0.3308 0.0006 2.5606

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6496 -124.9714 -135.8723 -28.0846 0.0012 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -956.679722468 Eh
Zero-point correction 0.262932 Eh
Thermal correction to Energy 0.279258 Eh
Thermal correction to Enthalpy 0.280203 Eh
Thermal correction to Gibbs Free Energy 0.219477 Eh
Sum of electronic and zero-point Energies -956.416791 Eh
Sum of electronic and thermal Energies -956.400464 Eh
Sum of electronic and thermal Enthalpies -956.399520 Eh
Sum of electronic and thermal Free Energies -956.460245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5474 0.2583 0.0006 2.5605

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4920 -123.3877 -135.8723 -27.9665 0.0014 0.0033

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