GENERAL INFO

Title: 000118322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 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: -700.732725677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1795 -0.6266 -3.0422 3.1113

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6058 -103.4204 -113.6553 -2.6683 -6.6338 0.8208

JOB |

Energies

Energy Value Units
SCF Done: -700.732633305 Eh
Zero-point correction 0.404440 Eh
Thermal correction to Energy 0.423567 Eh
Thermal correction to Enthalpy 0.424512 Eh
Thermal correction to Gibbs Free Energy 0.357127 Eh
Sum of electronic and zero-point Energies -700.328193 Eh
Sum of electronic and thermal Energies -700.309066 Eh
Sum of electronic and thermal Enthalpies -700.308122 Eh
Sum of electronic and thermal Free Energies -700.375507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1008 0.5924 -3.0530 3.1116

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9950 -104.0203 -113.9069 -2.5322 6.7356 -0.1647

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