GENERAL INFO

Title: 000074112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -876.882320573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6466 0.7030 -5.3434 6.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2914 -76.0621 -102.9516 6.4082 -0.9181 -0.3567

JOB |

Energies

Energy Value Units
SCF Done: -876.882296827 Eh
Zero-point correction 0.228694 Eh
Thermal correction to Energy 0.247718 Eh
Thermal correction to Enthalpy 0.248662 Eh
Thermal correction to Gibbs Free Energy 0.178717 Eh
Sum of electronic and zero-point Energies -876.653603 Eh
Sum of electronic and thermal Energies -876.634579 Eh
Sum of electronic and thermal Enthalpies -876.633635 Eh
Sum of electronic and thermal Free Energies -876.703580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9119 -2.1671 -4.7830 6.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3706 -77.4898 -101.7227 6.3035 -0.0290 -6.5229

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