GENERAL INFO

Title: 000133473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 O 11
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: -1335.57841540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5278 0.1587 2.8779 4.5555

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1551 -157.1752 -130.1247 8.3520 -16.8524 -8.4604

JOB |

Energies

Energy Value Units
SCF Done: -1335.57830938 Eh
Zero-point correction 0.383741 Eh
Thermal correction to Energy 0.410004 Eh
Thermal correction to Enthalpy 0.410948 Eh
Thermal correction to Gibbs Free Energy 0.327514 Eh
Sum of electronic and zero-point Energies -1335.194569 Eh
Sum of electronic and thermal Energies -1335.168305 Eh
Sum of electronic and thermal Enthalpies -1335.167361 Eh
Sum of electronic and thermal Free Energies -1335.250795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3945 0.4996 2.9968 4.5555

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9344 -157.4560 -133.2253 9.3837 17.6238 8.6352

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