GENERAL INFO

Title: 000226398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18
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: -543.533936244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2807 0.1133 -0.0609 0.3088

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5294 -78.3601 -88.8357 0.2807 0.1864 0.0274

JOB |

Energies

Energy Value Units
SCF Done: -543.533927940 Eh
Zero-point correction 0.274480 Eh
Thermal correction to Energy 0.289416 Eh
Thermal correction to Enthalpy 0.290360 Eh
Thermal correction to Gibbs Free Energy 0.233183 Eh
Sum of electronic and zero-point Energies -543.259447 Eh
Sum of electronic and thermal Energies -543.244512 Eh
Sum of electronic and thermal Enthalpies -543.243568 Eh
Sum of electronic and thermal Free Energies -543.300745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2886 -0.0908 0.0610 0.3087

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5055 -78.4107 -88.8349 -0.2770 -0.1936 0.0128

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