GENERAL INFO

Title: 000256606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14O4
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: -1070.06140918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9677 2.7508 -0.0929 4.8289

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9024 -139.6341 -133.8409 -14.3611 8.6120 -4.6243

JOB |

Energies

Energy Value Units
SCF Done: -1070.06139299 Eh
Zero-point correction 0.283437 Eh
Thermal correction to Energy 0.303473 Eh
Thermal correction to Enthalpy 0.304417 Eh
Thermal correction to Gibbs Free Energy 0.232148 Eh
Sum of electronic and zero-point Energies -1069.777956 Eh
Sum of electronic and thermal Energies -1069.757920 Eh
Sum of electronic and thermal Enthalpies -1069.756976 Eh
Sum of electronic and thermal Free Energies -1069.829245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9262 -2.3768 1.5028 4.8294

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8402 -134.2941 -139.8356 -16.8065 0.2950 4.7115

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