GENERAL INFO

Title: 000297381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O5
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: -958.519196452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0069 -1.9072 3.6276 4.0984

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3353 -115.3075 -122.1706 -7.3794 -1.8512 -0.0741

JOB |

Energies

Energy Value Units
SCF Done: -958.519199020 Eh
Zero-point correction 0.320060 Eh
Thermal correction to Energy 0.343487 Eh
Thermal correction to Enthalpy 0.344431 Eh
Thermal correction to Gibbs Free Energy 0.264151 Eh
Sum of electronic and zero-point Energies -958.199139 Eh
Sum of electronic and thermal Energies -958.175713 Eh
Sum of electronic and thermal Enthalpies -958.174768 Eh
Sum of electronic and thermal Free Energies -958.255048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2024 1.7972 3.6778 4.0985

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7274 -115.9144 -122.2949 -6.6889 2.2900 0.2224

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