GENERAL INFO

Title: 000152332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 O 3
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: -889.041117857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3006 2.4119 1.0018 2.6289

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1931 -111.7688 -131.7102 -4.2413 11.2990 -5.3716

JOB |

Energies

Energy Value Units
SCF Done: -889.040971890 Eh
Zero-point correction 0.411533 Eh
Thermal correction to Energy 0.435851 Eh
Thermal correction to Enthalpy 0.436795 Eh
Thermal correction to Gibbs Free Energy 0.353923 Eh
Sum of electronic and zero-point Energies -888.629439 Eh
Sum of electronic and thermal Energies -888.605121 Eh
Sum of electronic and thermal Enthalpies -888.604177 Eh
Sum of electronic and thermal Free Energies -888.687049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5622 -2.1371 1.4246 2.6292

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6947 -115.1653 -129.1272 -9.8710 -11.3729 -0.0986

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