GENERAL INFO

Title: 000188961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 32 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: -854.379031421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1243 0.9654 -1.0724 1.4483

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5350 -131.9341 -120.9500 0.6987 -3.7676 7.1582

JOB |

Energies

Energy Value Units
SCF Done: -854.379013580 Eh
Zero-point correction 0.459626 Eh
Thermal correction to Energy 0.484174 Eh
Thermal correction to Enthalpy 0.485118 Eh
Thermal correction to Gibbs Free Energy 0.400694 Eh
Sum of electronic and zero-point Energies -853.919388 Eh
Sum of electronic and thermal Energies -853.894840 Eh
Sum of electronic and thermal Enthalpies -853.893895 Eh
Sum of electronic and thermal Free Energies -853.978320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1588 0.9392 1.0911 1.4484

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3256 -131.5198 -121.6160 -0.8275 -4.8152 -6.9464

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