GENERAL INFO

Title: 000073192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1179.37476537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3536 -0.3848 0.8009 6.4155

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0990 -150.4201 -124.5784 10.7087 12.0461 1.5727

JOB |

Energies

Energy Value Units
SCF Done: -1179.37473020 Eh
Zero-point correction 0.263943 Eh
Thermal correction to Energy 0.283896 Eh
Thermal correction to Enthalpy 0.284840 Eh
Thermal correction to Gibbs Free Energy 0.216562 Eh
Sum of electronic and zero-point Energies -1179.110787 Eh
Sum of electronic and thermal Energies -1179.090834 Eh
Sum of electronic and thermal Enthalpies -1179.089890 Eh
Sum of electronic and thermal Free Energies -1179.158168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3594 -0.1706 -0.8284 6.4154

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2030 -151.1740 -124.6481 -8.8903 12.0222 -0.7944

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