GENERAL INFO

Title: 000136146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -667.253008272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0243 -0.0020 0.0244

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5654 -111.1101 -111.4708 0.0433 -0.1504 0.0288

JOB |

Energies

Energy Value Units
SCF Done: -667.253028403 Eh
Zero-point correction 0.476841 Eh
Thermal correction to Energy 0.496271 Eh
Thermal correction to Enthalpy 0.497216 Eh
Thermal correction to Gibbs Free Energy 0.429724 Eh
Sum of electronic and zero-point Energies -666.776187 Eh
Sum of electronic and thermal Energies -666.756757 Eh
Sum of electronic and thermal Enthalpies -666.755813 Eh
Sum of electronic and thermal Free Energies -666.823304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0243 0.0003 0.0021 0.0244

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1113 -111.5647 -111.4700 0.0520 0.0320 -0.1496

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