GENERAL INFO

Title: 000143221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30
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: -626.799855499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0266 -0.0037 -0.0287 0.0393

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8786 -103.5848 -103.8989 -0.1571 -0.3346 0.2124

JOB |

Energies

Energy Value Units
SCF Done: -626.799931121 Eh
Zero-point correction 0.426594 Eh
Thermal correction to Energy 0.443703 Eh
Thermal correction to Enthalpy 0.444647 Eh
Thermal correction to Gibbs Free Energy 0.383605 Eh
Sum of electronic and zero-point Energies -626.373337 Eh
Sum of electronic and thermal Energies -626.356228 Eh
Sum of electronic and thermal Enthalpies -626.355284 Eh
Sum of electronic and thermal Free Energies -626.416326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0254 0.0021 -0.0294 0.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8958 -103.6164 -103.8493 -0.1230 0.3425 -0.2408

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