GENERAL INFO

Title: 000185188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -885.730531161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5167 -1.2800 -0.3288 1.4190

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4997 -108.1563 -124.2402 4.4941 8.8096 -1.3185

JOB |

Energies

Energy Value Units
SCF Done: -885.730543313 Eh
Zero-point correction 0.367039 Eh
Thermal correction to Energy 0.386022 Eh
Thermal correction to Enthalpy 0.386966 Eh
Thermal correction to Gibbs Free Energy 0.323066 Eh
Sum of electronic and zero-point Energies -885.363505 Eh
Sum of electronic and thermal Energies -885.344522 Eh
Sum of electronic and thermal Enthalpies -885.343577 Eh
Sum of electronic and thermal Free Energies -885.407477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5220 1.2742 -0.3428 1.4190

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4773 -108.0210 -124.3197 4.3713 -8.8052 1.1155

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