GENERAL INFO

Title: 000296207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24O6
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: -1036.02150508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4662 -0.5061 -0.5734 1.6537

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8596 -129.1607 -121.6805 -13.8636 0.7889 -2.9146

JOB |

Energies

Energy Value Units
SCF Done: -1036.02149110 Eh
Zero-point correction 0.371144 Eh
Thermal correction to Energy 0.396288 Eh
Thermal correction to Enthalpy 0.397232 Eh
Thermal correction to Gibbs Free Energy 0.309056 Eh
Sum of electronic and zero-point Energies -1035.650347 Eh
Sum of electronic and thermal Energies -1035.625203 Eh
Sum of electronic and thermal Enthalpies -1035.624259 Eh
Sum of electronic and thermal Free Energies -1035.712435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4777 0.4296 0.6053 1.6537

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4029 -129.1293 -122.2233 13.7804 0.4569 -3.6641

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