GENERAL INFO

Title: 000140671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72522
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: -353.255087848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0423 -0.0001 -0.0003 0.0423

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3183 -59.5687 -58.9833 0.0005 -0.0026 -0.3340

JOB |

Energies

Energy Value Units
SCF Done: -353.255073966 Eh
Zero-point correction 0.247514 Eh
Thermal correction to Energy 0.258336 Eh
Thermal correction to Enthalpy 0.259280 Eh
Thermal correction to Gibbs Free Energy 0.211682 Eh
Sum of electronic and zero-point Energies -353.007560 Eh
Sum of electronic and thermal Energies -352.996738 Eh
Sum of electronic and thermal Enthalpies -352.995794 Eh
Sum of electronic and thermal Free Energies -353.043392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0424 -0.0001 -0.0003 0.0424

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3188 -59.5801 -58.9719 0.0005 -0.0026 -0.3235

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