GENERAL INFO

Title: 000155336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96136
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: -781.617983712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0945 -0.7311 1.6188 1.7787

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1238 -121.5734 -122.8201 -5.8135 18.3316 2.0412

JOB |

Energies

Energy Value Units
SCF Done: -781.617938501 Eh
Zero-point correction 0.501825 Eh
Thermal correction to Energy 0.527357 Eh
Thermal correction to Enthalpy 0.528301 Eh
Thermal correction to Gibbs Free Energy 0.441014 Eh
Sum of electronic and zero-point Energies -781.116113 Eh
Sum of electronic and thermal Energies -781.090582 Eh
Sum of electronic and thermal Enthalpies -781.089637 Eh
Sum of electronic and thermal Free Energies -781.176924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0836 -0.7868 -1.5929 1.7786

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8368 -121.6305 -122.9727 6.3421 17.9386 -2.0200

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