GENERAL INFO

Title: 000187891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -686.333875015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4143 -0.6679 -0.5762 2.5704

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1181 -78.2697 -65.4494 -6.5462 -8.4738 -1.0889

JOB |

Energies

Energy Value Units
SCF Done: -686.333849692 Eh
Zero-point correction 0.187784 Eh
Thermal correction to Energy 0.201288 Eh
Thermal correction to Enthalpy 0.202232 Eh
Thermal correction to Gibbs Free Energy 0.147385 Eh
Sum of electronic and zero-point Energies -686.146066 Eh
Sum of electronic and thermal Energies -686.132562 Eh
Sum of electronic and thermal Enthalpies -686.131617 Eh
Sum of electronic and thermal Free Energies -686.186464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4069 -0.8240 -0.3684 2.5706

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5413 -66.8571 -76.4141 9.8820 3.7091 -4.9550

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