GENERAL INFO

Title: 000095600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60872
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: -699.561707188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1027 -1.5473 -2.3599 3.0297

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3164 -106.3109 -106.8175 4.6954 8.4354 -4.2245

JOB |

Energies

Energy Value Units
SCF Done: -699.561701026 Eh
Zero-point correction 0.380682 Eh
Thermal correction to Energy 0.399177 Eh
Thermal correction to Enthalpy 0.400121 Eh
Thermal correction to Gibbs Free Energy 0.336362 Eh
Sum of electronic and zero-point Energies -699.181019 Eh
Sum of electronic and thermal Energies -699.162524 Eh
Sum of electronic and thermal Enthalpies -699.161580 Eh
Sum of electronic and thermal Free Energies -699.225339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0307 1.5913 -2.3630 3.0296

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8230 -106.4412 -107.1304 4.6815 -8.3318 4.3845

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