GENERAL INFO

Title: 000062566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44237
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: -585.125305708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0555 0.7614 -0.0119 0.7635

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7622 -95.8800 -93.9653 -1.1846 -0.4828 -0.7309

JOB |

Energies

Energy Value Units
SCF Done: -585.125310619 Eh
Zero-point correction 0.349651 Eh
Thermal correction to Energy 0.365056 Eh
Thermal correction to Enthalpy 0.366001 Eh
Thermal correction to Gibbs Free Energy 0.307731 Eh
Sum of electronic and zero-point Energies -584.775659 Eh
Sum of electronic and thermal Energies -584.760254 Eh
Sum of electronic and thermal Enthalpies -584.759310 Eh
Sum of electronic and thermal Free Energies -584.817580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0230 -0.7629 -0.0234 0.7636

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6632 -95.9937 -93.9464 -1.1018 0.4278 0.7530

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