GENERAL INFO

Title: 000036629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23681
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: -353.230453792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0252 0.1696 0.1466 0.2256

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8808 -58.6254 -59.5614 -0.3136 0.1402 1.5234

JOB |

Energies

Energy Value Units
SCF Done: -353.230382389 Eh
Zero-point correction 0.245720 Eh
Thermal correction to Energy 0.258185 Eh
Thermal correction to Enthalpy 0.259129 Eh
Thermal correction to Gibbs Free Energy 0.205467 Eh
Sum of electronic and zero-point Energies -352.984662 Eh
Sum of electronic and thermal Energies -352.972198 Eh
Sum of electronic and thermal Enthalpies -352.971254 Eh
Sum of electronic and thermal Free Energies -353.024915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0451 0.1636 0.1492 0.2259

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8220 -58.7394 -59.5279 -0.2240 -0.0274 1.5313

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