GENERAL INFO

Title: 000162952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 O 4
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: -961.834874855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4053 0.8078 -4.2410 4.3362

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0714 -132.9033 -115.0026 -10.4523 5.5275 2.1417

JOB |

Energies

Energy Value Units
SCF Done: -961.834875329 Eh
Zero-point correction 0.374402 Eh
Thermal correction to Energy 0.397577 Eh
Thermal correction to Enthalpy 0.398521 Eh
Thermal correction to Gibbs Free Energy 0.320019 Eh
Sum of electronic and zero-point Energies -961.460473 Eh
Sum of electronic and thermal Energies -961.437298 Eh
Sum of electronic and thermal Enthalpies -961.436354 Eh
Sum of electronic and thermal Free Energies -961.514856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4632 1.1596 -4.1527 4.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5771 -126.3353 -116.4710 -11.3145 6.5271 0.3387

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