GENERAL INFO

Title: 000158588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 O 8
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: -1186.26571140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9602 0.1145 1.6975 2.5956

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8041 -156.4947 -131.1506 -2.2597 4.7867 7.9714

JOB |

Energies

Energy Value Units
SCF Done: -1186.26568276 Eh
Zero-point correction 0.383135 Eh
Thermal correction to Energy 0.407248 Eh
Thermal correction to Enthalpy 0.408192 Eh
Thermal correction to Gibbs Free Energy 0.327669 Eh
Sum of electronic and zero-point Energies -1185.882548 Eh
Sum of electronic and thermal Energies -1185.858435 Eh
Sum of electronic and thermal Enthalpies -1185.857491 Eh
Sum of electronic and thermal Free Energies -1185.938014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9419 0.0091 -1.7224 2.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7470 -157.6856 -129.9411 3.8691 4.7677 -4.5250

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