GENERAL INFO

Title: 000178055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1182.47599754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7476 2.9350 -1.4825 3.7237

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8133 -145.1442 -137.6888 20.3682 1.6368 14.9558

JOB |

Energies

Energy Value Units
SCF Done: -1182.47599755 Eh
Zero-point correction 0.298883 Eh
Thermal correction to Energy 0.321644 Eh
Thermal correction to Enthalpy 0.322588 Eh
Thermal correction to Gibbs Free Energy 0.246777 Eh
Sum of electronic and zero-point Energies -1182.177115 Eh
Sum of electronic and thermal Energies -1182.154354 Eh
Sum of electronic and thermal Enthalpies -1182.153410 Eh
Sum of electronic and thermal Free Energies -1182.229221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8039 2.8614 1.5571 3.7238

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1120 -145.3638 -138.4107 -19.3605 1.4401 -15.0028

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