GENERAL INFO

Title: 000185281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 O 2
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: -774.692213031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1578 -0.1970 -1.3868 2.5726

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4607 -111.7735 -104.3352 5.9236 7.3111 1.2712

JOB |

Energies

Energy Value Units
SCF Done: -774.692262279 Eh
Zero-point correction 0.384390 Eh
Thermal correction to Energy 0.405096 Eh
Thermal correction to Enthalpy 0.406040 Eh
Thermal correction to Gibbs Free Energy 0.333264 Eh
Sum of electronic and zero-point Energies -774.307872 Eh
Sum of electronic and thermal Energies -774.287167 Eh
Sum of electronic and thermal Enthalpies -774.286223 Eh
Sum of electronic and thermal Free Energies -774.358998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1262 0.0834 1.4458 2.5726

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3197 -111.7384 -104.6912 -5.1589 -8.3506 0.8574

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