GENERAL INFO

Title: 000155445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96051
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: -700.709078277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4407 2.0755 1.8230 3.1156

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0799 -107.2701 -104.9882 -13.5091 -18.0090 -1.2162

JOB |

Energies

Energy Value Units
SCF Done: -700.709075389 Eh
Zero-point correction 0.398422 Eh
Thermal correction to Energy 0.420575 Eh
Thermal correction to Enthalpy 0.421519 Eh
Thermal correction to Gibbs Free Energy 0.341793 Eh
Sum of electronic and zero-point Energies -700.310653 Eh
Sum of electronic and thermal Energies -700.288500 Eh
Sum of electronic and thermal Enthalpies -700.287556 Eh
Sum of electronic and thermal Free Energies -700.367283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4577 2.0388 1.8507 3.1155

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3229 -107.2553 -104.9253 -13.1650 -18.1474 -1.1916

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