GENERAL INFO

Title: 000010407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7616
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: -585.084923173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3213 0.0282 -0.3215 0.4554

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1034 -96.8656 -90.4663 1.7839 -0.1807 -1.4393

JOB |

Energies

Energy Value Units
SCF Done: -585.084925361 Eh
Zero-point correction 0.343366 Eh
Thermal correction to Energy 0.362379 Eh
Thermal correction to Enthalpy 0.363324 Eh
Thermal correction to Gibbs Free Energy 0.292509 Eh
Sum of electronic and zero-point Energies -584.741560 Eh
Sum of electronic and thermal Energies -584.722546 Eh
Sum of electronic and thermal Enthalpies -584.721602 Eh
Sum of electronic and thermal Free Energies -584.792417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3273 0.0328 0.3146 0.4552

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1171 -97.1744 -90.1933 -1.7265 0.5400 -0.1335

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