GENERAL INFO

Title: 000215213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24O4
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: -961.883595626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9814 -0.5853 -1.8752 2.1959

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7160 -115.8183 -132.2534 -0.2016 4.0740 6.9388

JOB |

Energies

Energy Value Units
SCF Done: -961.883557987 Eh
Zero-point correction 0.373326 Eh
Thermal correction to Energy 0.396568 Eh
Thermal correction to Enthalpy 0.397513 Eh
Thermal correction to Gibbs Free Energy 0.320826 Eh
Sum of electronic and zero-point Energies -961.510232 Eh
Sum of electronic and thermal Energies -961.486990 Eh
Sum of electronic and thermal Enthalpies -961.486045 Eh
Sum of electronic and thermal Free Energies -961.562732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9274 -1.1715 -1.6090 2.1958

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4370 -113.1571 -134.3879 1.2948 4.3600 1.2417

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