GENERAL INFO

Title: 000125414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76799
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: -800.742107976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5388 1.5154 0.4088 3.8712

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8414 -82.8354 -78.9448 -0.9433 -7.7102 -7.5145

JOB |

Energies

Energy Value Units
SCF Done: -800.742108909 Eh
Zero-point correction 0.222904 Eh
Thermal correction to Energy 0.237633 Eh
Thermal correction to Enthalpy 0.238577 Eh
Thermal correction to Gibbs Free Energy 0.181896 Eh
Sum of electronic and zero-point Energies -800.519205 Eh
Sum of electronic and thermal Energies -800.504476 Eh
Sum of electronic and thermal Enthalpies -800.503532 Eh
Sum of electronic and thermal Free Energies -800.560213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1431 -2.0163 1.0218 3.8715

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9284 -79.3673 -81.6114 0.9897 9.2517 5.8576

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