GENERAL INFO

Title: 000159287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 O 7
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1181.65785569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5197 -3.0772 -0.4204 3.4576

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8677 -101.5415 -126.9650 0.9605 2.4265 16.3024

JOB |

Energies

Energy Value Units
SCF Done: -1181.65783380 Eh
Zero-point correction 0.288495 Eh
Thermal correction to Energy 0.311010 Eh
Thermal correction to Enthalpy 0.311954 Eh
Thermal correction to Gibbs Free Energy 0.236780 Eh
Sum of electronic and zero-point Energies -1181.369339 Eh
Sum of electronic and thermal Energies -1181.346824 Eh
Sum of electronic and thermal Enthalpies -1181.345880 Eh
Sum of electronic and thermal Free Energies -1181.421054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4241 3.8558 -0.2791 3.8890

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8051 -91.7291 -135.1793 -4.0426 0.1253 0.1127

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