GENERAL INFO

Title: 000188519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 30
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: -664.801933016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3881 -0.1447 0.1076 0.4280

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4732 -112.2211 -103.7123 3.9300 -1.0406 -1.5920

JOB |

Energies

Energy Value Units
SCF Done: -664.801947388 Eh
Zero-point correction 0.422533 Eh
Thermal correction to Energy 0.444942 Eh
Thermal correction to Enthalpy 0.445886 Eh
Thermal correction to Gibbs Free Energy 0.366022 Eh
Sum of electronic and zero-point Energies -664.379414 Eh
Sum of electronic and thermal Energies -664.357005 Eh
Sum of electronic and thermal Enthalpies -664.356061 Eh
Sum of electronic and thermal Free Energies -664.435925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3866 -0.1462 -0.1112 0.4280

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3465 -112.3960 -103.6257 -3.9071 -1.1531 1.3339

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