GENERAL INFO

Title: 000041925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 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: -780.418056263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2182 2.3336 1.8508 2.9865

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2011 -129.1794 -120.4889 -18.3767 -18.0928 -1.8178

JOB |

Energies

Energy Value Units
SCF Done: -780.418050995 Eh
Zero-point correction 0.476965 Eh
Thermal correction to Energy 0.502525 Eh
Thermal correction to Enthalpy 0.503469 Eh
Thermal correction to Gibbs Free Energy 0.414025 Eh
Sum of electronic and zero-point Energies -779.941086 Eh
Sum of electronic and thermal Energies -779.915526 Eh
Sum of electronic and thermal Enthalpies -779.914582 Eh
Sum of electronic and thermal Free Energies -780.004026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2102 -2.2541 1.9477 2.9864

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2648 -128.9690 -120.5426 -18.0538 19.2357 2.0968

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