GENERAL INFO

Title: 000033449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21831
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: -667.234928779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0161 -0.0173 -0.0293 0.0376

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7262 -110.4380 -108.9696 -1.9114 0.0272 -1.1518

JOB |

Energies

Energy Value Units
SCF Done: -667.234918800 Eh
Zero-point correction 0.468679 Eh
Thermal correction to Energy 0.492155 Eh
Thermal correction to Enthalpy 0.493099 Eh
Thermal correction to Gibbs Free Energy 0.410581 Eh
Sum of electronic and zero-point Energies -666.766240 Eh
Sum of electronic and thermal Energies -666.742764 Eh
Sum of electronic and thermal Enthalpies -666.741819 Eh
Sum of electronic and thermal Free Energies -666.824338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0160 -0.0175 -0.0292 0.0376

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6973 -110.4653 -108.9677 -1.9447 0.0476 -1.1473

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