GENERAL INFO

Title: 000135060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 30 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: -965.386092875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9441 -1.5162 -1.3169 3.5638

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3183 -131.0793 -137.4763 -3.8980 -3.6686 -8.3906

JOB |

Energies

Energy Value Units
SCF Done: -965.386018183 Eh
Zero-point correction 0.439178 Eh
Thermal correction to Energy 0.464745 Eh
Thermal correction to Enthalpy 0.465690 Eh
Thermal correction to Gibbs Free Energy 0.376601 Eh
Sum of electronic and zero-point Energies -964.946841 Eh
Sum of electronic and thermal Energies -964.921273 Eh
Sum of electronic and thermal Enthalpies -964.920329 Eh
Sum of electronic and thermal Free Energies -965.009417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0196 -1.8823 -0.2019 3.5640

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6144 -143.0088 -125.2654 6.1951 1.8807 1.2453

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