GENERAL INFO

Title: 000237909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H38O2
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: -896.034237410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6222 -0.8065 -1.3726 2.2729

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2398 -133.1434 -137.7411 -0.8454 -3.2532 2.1293

JOB |

Energies

Energy Value Units
SCF Done: -896.034172238 Eh
Zero-point correction 0.535523 Eh
Thermal correction to Energy 0.561342 Eh
Thermal correction to Enthalpy 0.562286 Eh
Thermal correction to Gibbs Free Energy 0.477467 Eh
Sum of electronic and zero-point Energies -895.498649 Eh
Sum of electronic and thermal Energies -895.472830 Eh
Sum of electronic and thermal Enthalpies -895.471886 Eh
Sum of electronic and thermal Free Energies -895.556706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6419 -0.6692 1.4225 2.2732

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1319 -133.6385 -137.2490 0.0234 -3.6908 -1.9633

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