GENERAL INFO

Title: 000230435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18
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: -581.573574532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4865 -0.0004 -0.2247 0.5359

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3978 -89.7970 -87.6893 2.3777 2.3081 -3.9616

JOB |

Energies

Energy Value Units
SCF Done: -581.573567519 Eh
Zero-point correction 0.286515 Eh
Thermal correction to Energy 0.298938 Eh
Thermal correction to Enthalpy 0.299882 Eh
Thermal correction to Gibbs Free Energy 0.247642 Eh
Sum of electronic and zero-point Energies -581.287052 Eh
Sum of electronic and thermal Energies -581.274630 Eh
Sum of electronic and thermal Enthalpies -581.273686 Eh
Sum of electronic and thermal Free Energies -581.325925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4837 0.0009 -0.2302 0.5356

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5238 -89.9730 -87.4936 2.4489 -2.2389 3.9012

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