GENERAL INFO

Title: 000182296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115005
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: -585.127302600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0847 0.8019 0.1183 0.8150

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1882 -92.8681 -95.4076 -0.0676 -0.8817 0.6436

JOB |

Energies

Energy Value Units
SCF Done: -585.127329928 Eh
Zero-point correction 0.349264 Eh
Thermal correction to Energy 0.364927 Eh
Thermal correction to Enthalpy 0.365871 Eh
Thermal correction to Gibbs Free Energy 0.308423 Eh
Sum of electronic and zero-point Energies -584.778066 Eh
Sum of electronic and thermal Energies -584.762403 Eh
Sum of electronic and thermal Enthalpies -584.761459 Eh
Sum of electronic and thermal Free Energies -584.818907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0713 -0.8105 -0.0481 0.8150

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2312 -92.8151 -95.4627 0.1508 0.9382 0.4240

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