GENERAL INFO

Title: 000133943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 O 8
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: -951.985925886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1041 -0.0073 0.3160 2.1277

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6871 -98.4416 -96.0762 8.3520 -2.3642 -10.3376

JOB |

Energies

Energy Value Units
SCF Done: -951.985918525 Eh
Zero-point correction 0.236222 Eh
Thermal correction to Energy 0.253602 Eh
Thermal correction to Enthalpy 0.254546 Eh
Thermal correction to Gibbs Free Energy 0.191078 Eh
Sum of electronic and zero-point Energies -951.749697 Eh
Sum of electronic and thermal Energies -951.732317 Eh
Sum of electronic and thermal Enthalpies -951.731372 Eh
Sum of electronic and thermal Free Energies -951.794841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1143 -0.0718 0.2240 2.1274

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7269 -97.0246 -97.2642 8.7651 -2.0065 -10.0798

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