GENERAL INFO

Title: 000117797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26
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: -738.602496076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5877 0.0468 -0.0059 0.5895

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3265 -108.2242 -120.6898 -0.9738 5.0084 0.6243

JOB |

Energies

Energy Value Units
SCF Done: -738.602480073 Eh
Zero-point correction 0.395425 Eh
Thermal correction to Energy 0.414347 Eh
Thermal correction to Enthalpy 0.415291 Eh
Thermal correction to Gibbs Free Energy 0.345532 Eh
Sum of electronic and zero-point Energies -738.207055 Eh
Sum of electronic and thermal Energies -738.188133 Eh
Sum of electronic and thermal Enthalpies -738.187189 Eh
Sum of electronic and thermal Free Energies -738.256948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5871 -0.0560 0.0019 0.5898

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8202 -108.3385 -120.5479 1.1958 -4.9400 1.4351

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