GENERAL INFO

Title: 000150899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -699.348921951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8143 0.2770 0.0947 0.8653

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9761 -105.2184 -111.6407 -0.6967 0.8857 -1.2257

JOB |

Energies

Energy Value Units
SCF Done: -699.348925905 Eh
Zero-point correction 0.372627 Eh
Thermal correction to Energy 0.387932 Eh
Thermal correction to Enthalpy 0.388876 Eh
Thermal correction to Gibbs Free Energy 0.331196 Eh
Sum of electronic and zero-point Energies -698.976299 Eh
Sum of electronic and thermal Energies -698.960994 Eh
Sum of electronic and thermal Enthalpies -698.960049 Eh
Sum of electronic and thermal Free Energies -699.017730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8133 0.2782 -0.0993 0.8653

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2054 -105.2160 -111.6378 0.7429 0.8942 1.2040

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