GENERAL INFO

Title: 000246301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H34
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: -629.200607397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0458 -0.0692 0.0664 0.1063

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4866 -107.0353 -107.4040 0.5431 0.4211 -0.6909

JOB |

Energies

Energy Value Units
SCF Done: -629.200533889 Eh
Zero-point correction 0.464219 Eh
Thermal correction to Energy 0.486708 Eh
Thermal correction to Enthalpy 0.487652 Eh
Thermal correction to Gibbs Free Energy 0.408411 Eh
Sum of electronic and zero-point Energies -628.736315 Eh
Sum of electronic and thermal Energies -628.713826 Eh
Sum of electronic and thermal Enthalpies -628.712882 Eh
Sum of electronic and thermal Free Energies -628.792123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0478 0.0665 0.0677 0.1062

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4618 -107.0921 -107.3654 0.5676 -0.3888 0.7097

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