GENERAL INFO

Title: 000085779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 34 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: -704.342728705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4563 0.4158 -1.1335 1.8917

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9029 -111.4849 -111.0875 -0.1214 -8.7186 0.0646

JOB |

Energies

Energy Value Units
SCF Done: -704.342732555 Eh
Zero-point correction 0.468351 Eh
Thermal correction to Energy 0.491836 Eh
Thermal correction to Enthalpy 0.492780 Eh
Thermal correction to Gibbs Free Energy 0.412237 Eh
Sum of electronic and zero-point Energies -703.874381 Eh
Sum of electronic and thermal Energies -703.850897 Eh
Sum of electronic and thermal Enthalpies -703.849953 Eh
Sum of electronic and thermal Free Energies -703.930495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4567 -0.4080 1.1359 1.8917

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9126 -111.4815 -111.0616 0.1932 8.7365 0.0757

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