GENERAL INFO

Title: 000046323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31326
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: -699.572301757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3833 0.9479 0.7130 1.8222

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8081 -105.8904 -107.6570 5.5056 -2.0681 0.1517

JOB |

Energies

Energy Value Units
SCF Done: -699.572259790 Eh
Zero-point correction 0.379532 Eh
Thermal correction to Energy 0.399112 Eh
Thermal correction to Enthalpy 0.400057 Eh
Thermal correction to Gibbs Free Energy 0.328304 Eh
Sum of electronic and zero-point Energies -699.192728 Eh
Sum of electronic and thermal Energies -699.173147 Eh
Sum of electronic and thermal Enthalpies -699.172203 Eh
Sum of electronic and thermal Free Energies -699.243956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3785 -1.1540 -0.2983 1.8224

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4509 -106.0654 -107.5437 -4.6318 3.9306 -0.4331

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