GENERAL INFO

Title: 000196959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 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: -1068.87196922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8985 -0.1079 -0.7659 4.9592

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8033 -130.6184 -133.1700 1.6077 12.2743 -0.3309

JOB |

Energies

Energy Value Units
SCF Done: -1068.87197715 Eh
Zero-point correction 0.263242 Eh
Thermal correction to Energy 0.280432 Eh
Thermal correction to Enthalpy 0.281376 Eh
Thermal correction to Gibbs Free Energy 0.218512 Eh
Sum of electronic and zero-point Energies -1068.608735 Eh
Sum of electronic and thermal Energies -1068.591545 Eh
Sum of electronic and thermal Enthalpies -1068.590601 Eh
Sum of electronic and thermal Free Energies -1068.653465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8762 0.0495 -0.9000 4.9588

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6613 -130.5811 -133.8963 0.6081 -12.5684 0.1485

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