GENERAL INFO

Title: 000151200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94543
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: -800.725101743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5268 -0.3347 -0.8909 2.7001

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3598 -85.5633 -86.9169 8.3056 -3.1671 5.1770

JOB |

Energies

Energy Value Units
SCF Done: -800.725103609 Eh
Zero-point correction 0.219934 Eh
Thermal correction to Energy 0.235613 Eh
Thermal correction to Enthalpy 0.236557 Eh
Thermal correction to Gibbs Free Energy 0.176013 Eh
Sum of electronic and zero-point Energies -800.505169 Eh
Sum of electronic and thermal Energies -800.489490 Eh
Sum of electronic and thermal Enthalpies -800.488546 Eh
Sum of electronic and thermal Free Energies -800.549091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5727 0.7266 -0.3803 2.7002

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9559 -80.7138 -91.9737 3.3686 8.3153 -0.0885

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