GENERAL INFO

Title: 000003383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 O 5
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -1144.01373116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2316 -11.3830 1.0735 11.4359

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0257 -166.1381 -133.2999 -4.7703 0.8714 -1.2318

JOB |

Energies

Energy Value Units
SCF Done: -1144.01372210 Eh
Zero-point correction 0.265648 Eh
Thermal correction to Energy 0.285621 Eh
Thermal correction to Enthalpy 0.286565 Eh
Thermal correction to Gibbs Free Energy 0.216026 Eh
Sum of electronic and zero-point Energies -1143.748075 Eh
Sum of electronic and thermal Energies -1143.728101 Eh
Sum of electronic and thermal Enthalpies -1143.727157 Eh
Sum of electronic and thermal Free Energies -1143.797696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9164 -8.9073 -1.8983 11.4359

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8965 -155.6957 -133.2018 -18.3276 0.3271 -1.3981

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