GENERAL INFO

Title: 000105538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86718
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: -700.734879817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5768 -1.5041 2.5727 3.0354

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6512 -111.5315 -109.4065 -1.6649 -2.1720 9.7711

JOB |

Energies

Energy Value Units
SCF Done: -700.734889695 Eh
Zero-point correction 0.404962 Eh
Thermal correction to Energy 0.424068 Eh
Thermal correction to Enthalpy 0.425012 Eh
Thermal correction to Gibbs Free Energy 0.356907 Eh
Sum of electronic and zero-point Energies -700.329927 Eh
Sum of electronic and thermal Energies -700.310822 Eh
Sum of electronic and thermal Enthalpies -700.309878 Eh
Sum of electronic and thermal Free Energies -700.377983 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5400 1.5197 -2.5713 3.0352

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5191 -111.7481 -109.5128 1.5181 2.4147 9.7926

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