GENERAL INFO

Title: 000136814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69283
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: -624.429310201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.2459 0.0014 0.2460

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2082 -104.8498 -97.6208 -0.0116 0.0069 -0.0309

JOB |

Energies

Energy Value Units
SCF Done: -624.429313449 Eh
Zero-point correction 0.374298 Eh
Thermal correction to Energy 0.392924 Eh
Thermal correction to Enthalpy 0.393868 Eh
Thermal correction to Gibbs Free Energy 0.328077 Eh
Sum of electronic and zero-point Energies -624.055015 Eh
Sum of electronic and thermal Energies -624.036390 Eh
Sum of electronic and thermal Enthalpies -624.035446 Eh
Sum of electronic and thermal Free Energies -624.101237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.2460 0.0081 0.2462

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2084 -104.8855 -97.6302 -0.0005 -0.0011 -0.2601

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