GENERAL INFO

Title: 000109194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85505
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: -699.554190980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1733 -2.2357 -0.9805 2.7086

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6547 -111.7757 -106.7409 4.0770 0.9477 -4.3672

JOB |

Energies

Energy Value Units
SCF Done: -699.554199864 Eh
Zero-point correction 0.381264 Eh
Thermal correction to Energy 0.399445 Eh
Thermal correction to Enthalpy 0.400389 Eh
Thermal correction to Gibbs Free Energy 0.337542 Eh
Sum of electronic and zero-point Energies -699.172935 Eh
Sum of electronic and thermal Energies -699.154755 Eh
Sum of electronic and thermal Enthalpies -699.153811 Eh
Sum of electronic and thermal Free Energies -699.216658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1850 2.2443 0.9463 2.7086

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6693 -111.8777 -106.6675 -3.9772 -0.8068 -4.3427

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