GENERAL INFO

Title: 000066742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 O 4
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: -1070.07197991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0128 3.6515 2.3628 4.3493

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5051 -130.4980 -139.8013 0.4484 -0.8348 9.0059

JOB |

Energies

Energy Value Units
SCF Done: -1070.07197873 Eh
Zero-point correction 0.284160 Eh
Thermal correction to Energy 0.303986 Eh
Thermal correction to Enthalpy 0.304931 Eh
Thermal correction to Gibbs Free Energy 0.231980 Eh
Sum of electronic and zero-point Energies -1069.787819 Eh
Sum of electronic and thermal Energies -1069.767992 Eh
Sum of electronic and thermal Enthalpies -1069.767048 Eh
Sum of electronic and thermal Free Energies -1069.839999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 4.3481 -0.1038 4.3493

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4814 -124.0528 -145.3103 0.0024 -0.0880 0.0783

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