GENERAL INFO

Title: 000002237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343
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: -585.137981972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5875 0.3594 -0.4460 0.8205

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8512 -94.2365 -94.1053 -1.1903 1.0482 -1.3191

JOB |

Energies

Energy Value Units
SCF Done: -585.138023408 Eh
Zero-point correction 0.349697 Eh
Thermal correction to Energy 0.365520 Eh
Thermal correction to Enthalpy 0.366464 Eh
Thermal correction to Gibbs Free Energy 0.307609 Eh
Sum of electronic and zero-point Energies -584.788326 Eh
Sum of electronic and thermal Energies -584.772503 Eh
Sum of electronic and thermal Enthalpies -584.771559 Eh
Sum of electronic and thermal Free Energies -584.830414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5994 0.4374 0.3516 0.8211

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9166 -93.7685 -94.5561 1.3575 0.8289 1.2755

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