GENERAL INFO

Title: 000107286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85225
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: -856.795071818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1540 -3.3041 -0.9383 3.6234

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2050 -142.5414 -126.9109 -1.5704 2.9170 -1.9056

JOB |

Energies

Energy Value Units
SCF Done: -856.795059913 Eh
Zero-point correction 0.504639 Eh
Thermal correction to Energy 0.530778 Eh
Thermal correction to Enthalpy 0.531722 Eh
Thermal correction to Gibbs Free Energy 0.442874 Eh
Sum of electronic and zero-point Energies -856.290421 Eh
Sum of electronic and thermal Energies -856.264282 Eh
Sum of electronic and thermal Enthalpies -856.263338 Eh
Sum of electronic and thermal Free Energies -856.352186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1576 -3.3343 0.8193 3.6234

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1813 -142.9596 -126.7948 1.4832 2.9730 1.3947

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