GENERAL INFO

Title: 000147942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 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: -964.231828880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4875 1.9571 -0.0011 2.0169

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8104 -148.3431 -125.9604 -6.4181 -3.1059 5.0927

JOB |

Energies

Energy Value Units
SCF Done: -964.231691050 Eh
Zero-point correction 0.421682 Eh
Thermal correction to Energy 0.444430 Eh
Thermal correction to Enthalpy 0.445374 Eh
Thermal correction to Gibbs Free Energy 0.369701 Eh
Sum of electronic and zero-point Energies -963.810009 Eh
Sum of electronic and thermal Energies -963.787261 Eh
Sum of electronic and thermal Enthalpies -963.786317 Eh
Sum of electronic and thermal Free Energies -963.861990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4706 -1.9516 0.1973 2.0172

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4089 -149.1723 -125.5485 -6.0461 3.2351 -2.6691

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