GENERAL INFO

Title: 000095310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 O 6
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: -917.102607191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 -0.0135 1.4497 1.4498

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3349 -113.6161 -90.4121 -14.7816 -0.1258 -0.2137

JOB |

Energies

Energy Value Units
SCF Done: -917.102571968 Eh
Zero-point correction 0.265643 Eh
Thermal correction to Energy 0.284945 Eh
Thermal correction to Enthalpy 0.285889 Eh
Thermal correction to Gibbs Free Energy 0.215391 Eh
Sum of electronic and zero-point Energies -916.836929 Eh
Sum of electronic and thermal Energies -916.817627 Eh
Sum of electronic and thermal Enthalpies -916.816683 Eh
Sum of electronic and thermal Free Energies -916.887181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0031 1.4503 -0.0017 1.4503

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8231 -88.9266 -110.1308 0.0195 15.1089 -0.0201

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