GENERAL INFO

Title: 000125400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76810
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: -917.086419145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2970 0.6171 -2.1184 2.2264

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0467 -98.1080 -117.1099 3.1817 -9.8208 2.0450

JOB |

Energies

Energy Value Units
SCF Done: -917.086394360 Eh
Zero-point correction 0.263392 Eh
Thermal correction to Energy 0.282853 Eh
Thermal correction to Enthalpy 0.283797 Eh
Thermal correction to Gibbs Free Energy 0.212676 Eh
Sum of electronic and zero-point Energies -916.823002 Eh
Sum of electronic and thermal Energies -916.803542 Eh
Sum of electronic and thermal Enthalpies -916.802597 Eh
Sum of electronic and thermal Free Energies -916.873718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1365 0.6735 2.1174 2.2261

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7532 -96.7643 -117.0029 -3.7736 -10.3440 -0.2105

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