GENERAL INFO

Title: 000134493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -725.568381323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6767 -1.5284 -0.7250 3.1664

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8848 -70.1572 -76.9777 -11.2585 4.2747 7.1143

JOB |

Energies

Energy Value Units
SCF Done: -725.568379133 Eh
Zero-point correction 0.217128 Eh
Thermal correction to Energy 0.231570 Eh
Thermal correction to Enthalpy 0.232514 Eh
Thermal correction to Gibbs Free Energy 0.175818 Eh
Sum of electronic and zero-point Energies -725.351251 Eh
Sum of electronic and thermal Energies -725.336809 Eh
Sum of electronic and thermal Enthalpies -725.335865 Eh
Sum of electronic and thermal Free Energies -725.392561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7595 1.3257 -0.8099 3.1667

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0890 -68.8686 -76.6627 -9.4355 -4.0759 -6.6082

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