GENERAL INFO

Title: 000091354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59136
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: -585.114910647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7438 -0.2858 -0.1111 0.8045

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0722 -93.3986 -93.1292 2.2040 -0.9031 -0.3288

JOB |

Energies

Energy Value Units
SCF Done: -585.114914935 Eh
Zero-point correction 0.350207 Eh
Thermal correction to Energy 0.365731 Eh
Thermal correction to Enthalpy 0.366675 Eh
Thermal correction to Gibbs Free Energy 0.308724 Eh
Sum of electronic and zero-point Energies -584.764708 Eh
Sum of electronic and thermal Energies -584.749184 Eh
Sum of electronic and thermal Enthalpies -584.748240 Eh
Sum of electronic and thermal Free Energies -584.806191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7467 0.2714 -0.1262 0.8044

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2458 -93.3345 -93.0916 2.1840 0.8444 0.3860

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