GENERAL INFO

Title: 000251256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H34O3
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: -930.722929815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2926 1.3415 -1.2714 2.9448

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9749 -129.4775 -134.5072 5.6081 15.3140 -5.0594

JOB |

Energies

Energy Value Units
SCF Done: -930.722864191 Eh
Zero-point correction 0.488407 Eh
Thermal correction to Energy 0.514745 Eh
Thermal correction to Enthalpy 0.515689 Eh
Thermal correction to Gibbs Free Energy 0.426196 Eh
Sum of electronic and zero-point Energies -930.234457 Eh
Sum of electronic and thermal Energies -930.208120 Eh
Sum of electronic and thermal Enthalpies -930.207175 Eh
Sum of electronic and thermal Free Energies -930.296668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0875 -1.7400 1.1327 2.9442

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4569 -127.6561 -134.8977 -1.9927 -16.1679 -2.2884

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