GENERAL INFO

Title: 000100939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81146
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: -699.525025919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9042 -0.8817 -0.9285 1.5675

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7501 -108.4201 -105.7826 -1.6862 3.3728 -3.6522

JOB |

Energies

Energy Value Units
SCF Done: -699.524955194 Eh
Zero-point correction 0.383148 Eh
Thermal correction to Energy 0.400272 Eh
Thermal correction to Enthalpy 0.401216 Eh
Thermal correction to Gibbs Free Energy 0.340982 Eh
Sum of electronic and zero-point Energies -699.141808 Eh
Sum of electronic and thermal Energies -699.124683 Eh
Sum of electronic and thermal Enthalpies -699.123739 Eh
Sum of electronic and thermal Free Energies -699.183973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8697 -0.9024 -0.9414 1.5675

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6920 -108.3674 -105.8220 -1.3827 3.4951 -3.5132

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