GENERAL INFO

Title: 000112743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87923
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: -699.535940521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8635 0.4302 1.3082 1.6255

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5159 -103.9816 -107.4993 3.3979 -3.3609 -4.2069

JOB |

Energies

Energy Value Units
SCF Done: -699.535911580 Eh
Zero-point correction 0.382561 Eh
Thermal correction to Energy 0.400172 Eh
Thermal correction to Enthalpy 0.401116 Eh
Thermal correction to Gibbs Free Energy 0.339658 Eh
Sum of electronic and zero-point Energies -699.153350 Eh
Sum of electronic and thermal Energies -699.135740 Eh
Sum of electronic and thermal Enthalpies -699.134796 Eh
Sum of electronic and thermal Free Energies -699.196253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8480 -0.4645 -1.3066 1.6254

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5398 -104.1980 -107.2271 -3.2320 3.5348 -4.2351

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