GENERAL INFO

Title: 000129231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 O 12
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: -1527.23221616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0214 -1.2331 -3.4551 10.6718

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7765 -149.4208 -163.5508 11.1422 3.0361 -9.0748

JOB |

Energies

Energy Value Units
SCF Done: -1527.23219935 Eh
Zero-point correction 0.447848 Eh
Thermal correction to Energy 0.478631 Eh
Thermal correction to Enthalpy 0.479575 Eh
Thermal correction to Gibbs Free Energy 0.382852 Eh
Sum of electronic and zero-point Energies -1526.784351 Eh
Sum of electronic and thermal Energies -1526.753568 Eh
Sum of electronic and thermal Enthalpies -1526.752624 Eh
Sum of electronic and thermal Free Energies -1526.849347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9389 1.4322 3.6132 10.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1438 -149.4860 -163.6064 -12.1645 -2.3574 -8.5327

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