GENERAL INFO

Title: 000143230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28
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: -587.562516881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0958 0.0000 0.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5424 -97.5194 -96.8628 -0.0006 -0.2185 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -587.562528322 Eh
Zero-point correction 0.398284 Eh
Thermal correction to Energy 0.414056 Eh
Thermal correction to Enthalpy 0.415001 Eh
Thermal correction to Gibbs Free Energy 0.356315 Eh
Sum of electronic and zero-point Energies -587.164244 Eh
Sum of electronic and thermal Energies -587.148472 Eh
Sum of electronic and thermal Enthalpies -587.147528 Eh
Sum of electronic and thermal Free Energies -587.206213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0958 0.0000 0.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5441 -97.5160 -96.8609 -0.0005 -0.2154 -0.0004

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