GENERAL INFO

Title: 000015095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8988
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: -585.135598082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1685 -0.2718 0.0823 0.3302

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6262 -92.4241 -95.0228 0.2163 -0.7935 -1.3366

JOB |

Energies

Energy Value Units
SCF Done: -585.135565481 Eh
Zero-point correction 0.349140 Eh
Thermal correction to Energy 0.365202 Eh
Thermal correction to Enthalpy 0.366147 Eh
Thermal correction to Gibbs Free Energy 0.307638 Eh
Sum of electronic and zero-point Energies -584.786425 Eh
Sum of electronic and thermal Energies -584.770363 Eh
Sum of electronic and thermal Enthalpies -584.769419 Eh
Sum of electronic and thermal Free Energies -584.827928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1710 0.2707 0.0815 0.3304

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6117 -92.3734 -95.0854 0.2714 0.7024 1.3045

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