GENERAL INFO

Title: 000035412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18
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: -353.258910442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0235 -0.1043 0.0950 0.1430

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8890 -59.8374 -58.3983 0.0307 -0.1325 0.0365

JOB |

Energies

Energy Value Units
SCF Done: -353.258912844 Eh
Zero-point correction 0.249598 Eh
Thermal correction to Energy 0.259836 Eh
Thermal correction to Enthalpy 0.260780 Eh
Thermal correction to Gibbs Free Energy 0.214722 Eh
Sum of electronic and zero-point Energies -353.009315 Eh
Sum of electronic and thermal Energies -352.999077 Eh
Sum of electronic and thermal Enthalpies -352.998133 Eh
Sum of electronic and thermal Free Energies -353.044191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0249 0.1052 -0.0936 0.1430

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8930 -59.8297 -58.3934 -0.0328 0.1141 0.0171

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