GENERAL INFO

Title: 000033448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21824
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: -667.235670808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0437 -0.0108 0.0423 0.0618

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8043 -113.1119 -108.4994 -1.9438 0.8667 -0.1119

JOB |

Energies

Energy Value Units
SCF Done: -667.235544183 Eh
Zero-point correction 0.467879 Eh
Thermal correction to Energy 0.489921 Eh
Thermal correction to Enthalpy 0.490866 Eh
Thermal correction to Gibbs Free Energy 0.412988 Eh
Sum of electronic and zero-point Energies -666.767665 Eh
Sum of electronic and thermal Energies -666.745623 Eh
Sum of electronic and thermal Enthalpies -666.744679 Eh
Sum of electronic and thermal Free Energies -666.822556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0439 -0.0046 0.0435 0.0620

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8167 -113.0478 -108.5638 -1.7979 1.1438 0.5611

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