GENERAL INFO

Title: 000159101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 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: -778.058162050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1165 -0.1537 1.4643 2.5782

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1457 -117.0936 -120.3295 -0.7137 7.8210 -0.8475

JOB |

Energies

Energy Value Units
SCF Done: -778.058143961 Eh
Zero-point correction 0.439785 Eh
Thermal correction to Energy 0.459069 Eh
Thermal correction to Enthalpy 0.460013 Eh
Thermal correction to Gibbs Free Energy 0.395431 Eh
Sum of electronic and zero-point Energies -777.618359 Eh
Sum of electronic and thermal Energies -777.599075 Eh
Sum of electronic and thermal Enthalpies -777.598131 Eh
Sum of electronic and thermal Free Energies -777.662713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1064 0.1680 -1.4771 2.5782

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1049 -117.1057 -120.3832 0.8253 -7.8633 -0.7741

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