GENERAL INFO

Title: 000084996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54534
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: -686.333869122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3730 0.7220 -0.6398 2.5616

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8433 -78.0411 -64.8641 6.9701 -7.7517 0.4928

JOB |

Energies

Energy Value Units
SCF Done: -686.333847203 Eh
Zero-point correction 0.187774 Eh
Thermal correction to Energy 0.201281 Eh
Thermal correction to Enthalpy 0.202225 Eh
Thermal correction to Gibbs Free Energy 0.147348 Eh
Sum of electronic and zero-point Energies -686.146074 Eh
Sum of electronic and thermal Energies -686.132566 Eh
Sum of electronic and thermal Enthalpies -686.131622 Eh
Sum of electronic and thermal Free Energies -686.186499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3953 -0.8179 -0.3959 2.5618

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5870 -66.8846 -76.3886 -9.8366 -3.7334 -4.9424

Report data Creative Commons License
This HTML file Creative Commons License