GENERAL INFO

Title: 000167751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 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: -920.974109485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1788 -1.3728 -1.7761 2.2519

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3757 -106.3258 -135.2784 -8.4490 -2.2202 -5.3977

JOB |

Energies

Energy Value Units
SCF Done: -920.974121020 Eh
Zero-point correction 0.300376 Eh
Thermal correction to Energy 0.318116 Eh
Thermal correction to Enthalpy 0.319061 Eh
Thermal correction to Gibbs Free Energy 0.255902 Eh
Sum of electronic and zero-point Energies -920.673745 Eh
Sum of electronic and thermal Energies -920.656005 Eh
Sum of electronic and thermal Enthalpies -920.655060 Eh
Sum of electronic and thermal Free Energies -920.718219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1492 1.3872 1.7675 2.2518

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6536 -105.9952 -135.0956 8.3929 2.3314 -5.3825

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