GENERAL INFO

Title: 000188440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26
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: -624.342367005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1487 0.9762 0.4051 1.0674

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3810 -100.0105 -98.2890 3.9164 0.9848 0.8711

JOB |

Energies

Energy Value Units
SCF Done: -624.342350345 Eh
Zero-point correction 0.370717 Eh
Thermal correction to Energy 0.390459 Eh
Thermal correction to Enthalpy 0.391403 Eh
Thermal correction to Gibbs Free Energy 0.319606 Eh
Sum of electronic and zero-point Energies -623.971634 Eh
Sum of electronic and thermal Energies -623.951891 Eh
Sum of electronic and thermal Enthalpies -623.950947 Eh
Sum of electronic and thermal Free Energies -624.022744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1746 -0.9798 0.3857 1.0674

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0413 -100.5377 -98.1326 3.6891 -0.9252 -1.3278

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