GENERAL INFO

Title: 000010350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7667
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: -686.358130852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1077 1.1338 2.3168 3.3310

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0322 -77.9802 -68.6379 -8.2111 -9.7940 2.6355

JOB |

Energies

Energy Value Units
SCF Done: -686.358124762 Eh
Zero-point correction 0.187491 Eh
Thermal correction to Energy 0.201680 Eh
Thermal correction to Enthalpy 0.202625 Eh
Thermal correction to Gibbs Free Energy 0.145636 Eh
Sum of electronic and zero-point Energies -686.170634 Eh
Sum of electronic and thermal Energies -686.156444 Eh
Sum of electronic and thermal Enthalpies -686.155500 Eh
Sum of electronic and thermal Free Energies -686.212489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0590 1.3746 -2.2286 3.3310

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9944 -74.1802 -72.8604 -3.4014 12.4162 -4.8816

Report data Creative Commons License
This HTML file Creative Commons License