GENERAL INFO

Title: 000101731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24
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: -585.159126440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0395 0.0765 0.2677 0.2812

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3261 -93.1223 -94.4700 -0.3525 0.6084 0.1856

JOB |

Energies

Energy Value Units
SCF Done: -585.159057009 Eh
Zero-point correction 0.350727 Eh
Thermal correction to Energy 0.365862 Eh
Thermal correction to Enthalpy 0.366806 Eh
Thermal correction to Gibbs Free Energy 0.310808 Eh
Sum of electronic and zero-point Energies -584.808330 Eh
Sum of electronic and thermal Energies -584.793195 Eh
Sum of electronic and thermal Enthalpies -584.792251 Eh
Sum of electronic and thermal Free Energies -584.848249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0359 -0.0703 -0.2697 0.2811

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3450 -93.1117 -94.4454 0.3587 -0.6049 0.2067

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