GENERAL INFO

Title: 000294346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12O5
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: -1029.77523119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4904 -3.9409 0.1750 4.2169

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5521 -122.4130 -129.1911 4.8381 -0.3009 -0.1458

JOB |

Energies

Energy Value Units
SCF Done: -1029.77522875 Eh
Zero-point correction 0.248117 Eh
Thermal correction to Energy 0.264769 Eh
Thermal correction to Enthalpy 0.265713 Eh
Thermal correction to Gibbs Free Energy 0.200511 Eh
Sum of electronic and zero-point Energies -1029.527112 Eh
Sum of electronic and thermal Energies -1029.510460 Eh
Sum of electronic and thermal Enthalpies -1029.509516 Eh
Sum of electronic and thermal Free Energies -1029.574718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4840 -3.9469 0.0520 4.2170

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5543 -122.9204 -129.1884 -4.9202 -0.1329 -0.0948

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