GENERAL INFO

Title: 000102186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -959.813744029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4122 2.0148 4.0501 4.7389

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3098 -99.4397 -119.7190 2.4709 -7.9415 -5.0770

JOB |

Energies

Energy Value Units
SCF Done: -959.813800527 Eh
Zero-point correction 0.353464 Eh
Thermal correction to Energy 0.377873 Eh
Thermal correction to Enthalpy 0.378817 Eh
Thermal correction to Gibbs Free Energy 0.297900 Eh
Sum of electronic and zero-point Energies -959.460337 Eh
Sum of electronic and thermal Energies -959.435927 Eh
Sum of electronic and thermal Enthalpies -959.434983 Eh
Sum of electronic and thermal Free Energies -959.515900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7991 -2.0755 3.8617 4.7389

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5732 -100.3004 -120.7286 0.3152 7.4418 7.7513

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