GENERAL INFO

Title: 000079404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24 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: -883.699393554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9779 -0.8742 -0.3666 1.3619

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0252 -98.6258 -96.5598 -3.9981 2.1920 -0.5563

JOB |

Energies

Energy Value Units
SCF Done: -883.699382639 Eh
Zero-point correction 0.348480 Eh
Thermal correction to Energy 0.370234 Eh
Thermal correction to Enthalpy 0.371178 Eh
Thermal correction to Gibbs Free Energy 0.293944 Eh
Sum of electronic and zero-point Energies -883.350903 Eh
Sum of electronic and thermal Energies -883.329149 Eh
Sum of electronic and thermal Enthalpies -883.328205 Eh
Sum of electronic and thermal Free Energies -883.405439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9153 -0.9463 0.3479 1.3617

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6702 -97.9566 -96.5279 4.4766 2.2502 0.6776

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