GENERAL INFO

Title: 000062850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 38 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: -820.861109661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6080 1.3598 -1.3762 2.5157

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3014 -135.0406 -129.8133 -9.8705 5.8236 5.4485

JOB |

Energies

Energy Value Units
SCF Done: -820.861008956 Eh
Zero-point correction 0.529184 Eh
Thermal correction to Energy 0.555941 Eh
Thermal correction to Enthalpy 0.556885 Eh
Thermal correction to Gibbs Free Energy 0.466389 Eh
Sum of electronic and zero-point Energies -820.331825 Eh
Sum of electronic and thermal Energies -820.305068 Eh
Sum of electronic and thermal Enthalpies -820.304124 Eh
Sum of electronic and thermal Free Energies -820.394620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5508 -1.4664 -1.3318 2.5158

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6462 -136.5220 -129.4578 -10.3043 -5.3541 -5.6250

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