GENERAL INFO

Title: 000125641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 O 9
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: -1255.48997815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0152 1.5931 -0.9162 4.4158

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7312 -139.2842 -142.9594 36.2899 -8.8197 2.0080

JOB |

Energies

Energy Value Units
SCF Done: -1255.48995779 Eh
Zero-point correction 0.275071 Eh
Thermal correction to Energy 0.296583 Eh
Thermal correction to Enthalpy 0.297527 Eh
Thermal correction to Gibbs Free Energy 0.222716 Eh
Sum of electronic and zero-point Energies -1255.214887 Eh
Sum of electronic and thermal Energies -1255.193375 Eh
Sum of electronic and thermal Enthalpies -1255.192431 Eh
Sum of electronic and thermal Free Energies -1255.267242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0239 -1.5150 1.0060 4.4158

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0072 -138.0206 -143.1279 -36.7958 8.5429 2.3229

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