GENERAL INFO

Title: 000171582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -699.571804420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8199 0.2104 -0.0023 1.8320

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0148 -102.6115 -109.6822 -5.7013 -0.0895 0.0607

JOB |

Energies

Energy Value Units
SCF Done: -699.571832839 Eh
Zero-point correction 0.377910 Eh
Thermal correction to Energy 0.397408 Eh
Thermal correction to Enthalpy 0.398353 Eh
Thermal correction to Gibbs Free Energy 0.331287 Eh
Sum of electronic and zero-point Energies -699.193923 Eh
Sum of electronic and thermal Energies -699.174424 Eh
Sum of electronic and thermal Enthalpies -699.173480 Eh
Sum of electronic and thermal Free Energies -699.240546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7424 -0.5656 0.0018 1.8319

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7880 -97.8241 -109.6831 4.7488 0.0039 0.0162

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