GENERAL INFO

Title: 000181487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 O 7
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: -800.744679215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7543 -0.3330 -1.2840 1.5260

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2513 -87.9602 -88.4708 11.4397 4.8944 2.4204

JOB |

Energies

Energy Value Units
SCF Done: -800.744633137 Eh
Zero-point correction 0.222365 Eh
Thermal correction to Energy 0.237014 Eh
Thermal correction to Enthalpy 0.237958 Eh
Thermal correction to Gibbs Free Energy 0.182179 Eh
Sum of electronic and zero-point Energies -800.522268 Eh
Sum of electronic and thermal Energies -800.507620 Eh
Sum of electronic and thermal Enthalpies -800.506675 Eh
Sum of electronic and thermal Free Energies -800.562454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9112 -0.3032 -1.1863 1.5262

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0816 -90.1769 -89.5004 11.0120 3.7492 0.8338

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