GENERAL INFO

Title: 000188073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118084
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: -585.151765166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2123 -0.0534 0.1362 0.2578

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8028 -93.0471 -94.3162 -0.0402 0.5047 0.4036

JOB |

Energies

Energy Value Units
SCF Done: -585.151834070 Eh
Zero-point correction 0.350300 Eh
Thermal correction to Energy 0.365487 Eh
Thermal correction to Enthalpy 0.366431 Eh
Thermal correction to Gibbs Free Energy 0.310629 Eh
Sum of electronic and zero-point Energies -584.801534 Eh
Sum of electronic and thermal Energies -584.786347 Eh
Sum of electronic and thermal Enthalpies -584.785403 Eh
Sum of electronic and thermal Free Energies -584.841205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2162 0.0346 -0.1374 0.2585

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8074 -93.0338 -94.3334 -0.0291 -0.5369 0.3416

Report data Creative Commons License
This HTML file Creative Commons License