GENERAL INFO

Title: 000107727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -918.630239047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6581 0.9338 -0.7708 2.0531

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4433 -112.4254 -134.0926 -4.6697 -3.4867 2.3222

JOB |

Energies

Energy Value Units
SCF Done: -918.630175044 Eh
Zero-point correction 0.257759 Eh
Thermal correction to Energy 0.273343 Eh
Thermal correction to Enthalpy 0.274287 Eh
Thermal correction to Gibbs Free Energy 0.216049 Eh
Sum of electronic and zero-point Energies -918.372416 Eh
Sum of electronic and thermal Energies -918.356832 Eh
Sum of electronic and thermal Enthalpies -918.355888 Eh
Sum of electronic and thermal Free Energies -918.414126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6286 -0.9848 0.7703 2.0531

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2592 -112.5817 -134.1450 4.1584 3.3820 2.0477

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