GENERAL INFO

Title: 000078850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 34
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: -629.172029532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -0.1507 -0.0034 0.1508

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4789 -108.1234 -108.0950 -0.0020 0.1832 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -629.172049305 Eh
Zero-point correction 0.461863 Eh
Thermal correction to Energy 0.483290 Eh
Thermal correction to Enthalpy 0.484234 Eh
Thermal correction to Gibbs Free Energy 0.415666 Eh
Sum of electronic and zero-point Energies -628.710186 Eh
Sum of electronic and thermal Energies -628.688759 Eh
Sum of electronic and thermal Enthalpies -628.687815 Eh
Sum of electronic and thermal Free Energies -628.756383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 0.1508 0.0001 0.1508

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4694 -108.1241 -108.1045 -0.0018 -0.1658 -0.0012

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