GENERAL INFO

Title: 000145309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 32
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: -666.035921662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.0001 0.0160 0.0161

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1765 -110.3894 -109.9571 0.3879 -0.0009 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -666.035947263 Eh
Zero-point correction 0.455016 Eh
Thermal correction to Energy 0.473272 Eh
Thermal correction to Enthalpy 0.474217 Eh
Thermal correction to Gibbs Free Energy 0.410888 Eh
Sum of electronic and zero-point Energies -665.580931 Eh
Sum of electronic and thermal Energies -665.562675 Eh
Sum of electronic and thermal Enthalpies -665.561731 Eh
Sum of electronic and thermal Free Energies -665.625059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.0001 -0.0163 0.0163

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2215 -110.3463 -109.9578 -0.3980 0.0003 -0.0004

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