GENERAL INFO

Title: 000117132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 36 O 2
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: -856.753499842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8075 -0.4840 1.5729 2.4445

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3205 -126.6790 -121.0989 3.9260 -3.0672 0.6524

JOB |

Energies

Energy Value Units
SCF Done: -856.753367069 Eh
Zero-point correction 0.504273 Eh
Thermal correction to Energy 0.531249 Eh
Thermal correction to Enthalpy 0.532193 Eh
Thermal correction to Gibbs Free Energy 0.441314 Eh
Sum of electronic and zero-point Energies -856.249094 Eh
Sum of electronic and thermal Energies -856.222118 Eh
Sum of electronic and thermal Enthalpies -856.221174 Eh
Sum of electronic and thermal Free Energies -856.312053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8944 -0.2431 1.5259 2.4446

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6190 -128.0921 -121.7169 1.9382 2.8576 -2.4128

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