GENERAL INFO

Title: 000157086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 O 7
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: -1074.29909335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3439 2.1542 1.9903 3.7544

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1522 -109.6684 -139.3412 -2.9840 -2.9916 -7.0604

JOB |

Energies

Energy Value Units
SCF Done: -1074.29907610 Eh
Zero-point correction 0.391380 Eh
Thermal correction to Energy 0.417009 Eh
Thermal correction to Enthalpy 0.417953 Eh
Thermal correction to Gibbs Free Energy 0.333163 Eh
Sum of electronic and zero-point Energies -1073.907696 Eh
Sum of electronic and thermal Energies -1073.882067 Eh
Sum of electronic and thermal Enthalpies -1073.881123 Eh
Sum of electronic and thermal Free Energies -1073.965913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4060 -2.0188 -2.0568 3.7543

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6166 -109.9042 -139.6532 3.4472 2.5355 -6.6416

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