GENERAL INFO

Title: 000161535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 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: -1111.02975229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4671 1.7702 -3.8661 4.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2734 -121.4712 -116.0230 -8.1765 -3.4324 -3.4323

JOB |

Energies

Energy Value Units
SCF Done: -1111.02970301 Eh
Zero-point correction 0.375554 Eh
Thermal correction to Energy 0.400165 Eh
Thermal correction to Enthalpy 0.401109 Eh
Thermal correction to Gibbs Free Energy 0.318105 Eh
Sum of electronic and zero-point Energies -1110.654149 Eh
Sum of electronic and thermal Energies -1110.629538 Eh
Sum of electronic and thermal Enthalpies -1110.628594 Eh
Sum of electronic and thermal Free Energies -1110.711598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2074 1.9055 -3.8246 4.2780

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4875 -126.7138 -116.8737 -8.1483 -2.1827 -5.1581

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