GENERAL INFO

Title: 000182437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -881.401514818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1819 1.0272 0.2565 1.0743

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3972 -102.5027 -108.3762 0.0388 9.4516 -0.4643

JOB |

Energies

Energy Value Units
SCF Done: -881.401519832 Eh
Zero-point correction 0.303610 Eh
Thermal correction to Energy 0.324637 Eh
Thermal correction to Enthalpy 0.325581 Eh
Thermal correction to Gibbs Free Energy 0.246725 Eh
Sum of electronic and zero-point Energies -881.097910 Eh
Sum of electronic and thermal Energies -881.076883 Eh
Sum of electronic and thermal Enthalpies -881.075939 Eh
Sum of electronic and thermal Free Energies -881.154795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2033 1.0395 -0.1826 1.0748

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0225 -103.0751 -106.6688 -0.9940 12.9261 0.6691

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