GENERAL INFO

Title: 000129548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -838.588340900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1478 -4.8118 0.0237 4.9469

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9282 -91.1607 -99.6029 6.2133 3.8648 -0.2273

JOB |

Energies

Energy Value Units
SCF Done: -838.588324330 Eh
Zero-point correction 0.206836 Eh
Thermal correction to Energy 0.224272 Eh
Thermal correction to Enthalpy 0.225217 Eh
Thermal correction to Gibbs Free Energy 0.161000 Eh
Sum of electronic and zero-point Energies -838.381488 Eh
Sum of electronic and thermal Energies -838.364052 Eh
Sum of electronic and thermal Enthalpies -838.363108 Eh
Sum of electronic and thermal Free Energies -838.427325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4026 4.7219 -0.4544 4.9468

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6856 -91.2043 -99.4633 6.3860 -4.5938 -0.9526

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