GENERAL INFO

Title: 000140365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 36 O 1
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: -781.653668922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0886 2.8621 0.0290 2.8636

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1081 -128.4488 -119.7903 17.0072 0.1543 -0.1286

JOB |

Energies

Energy Value Units
SCF Done: -781.653669693 Eh
Zero-point correction 0.501136 Eh
Thermal correction to Energy 0.527126 Eh
Thermal correction to Enthalpy 0.528070 Eh
Thermal correction to Gibbs Free Energy 0.439816 Eh
Sum of electronic and zero-point Energies -781.152534 Eh
Sum of electronic and thermal Energies -781.126544 Eh
Sum of electronic and thermal Enthalpies -781.125599 Eh
Sum of electronic and thermal Free Energies -781.213854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0891 -2.8623 0.0056 2.8637

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1274 -128.4799 -119.7887 17.2152 -0.0066 0.0133

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