GENERAL INFO

Title: 000077414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48046
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: -353.247564676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0956 0.0836 0.0373 0.1323

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5009 -59.7201 -58.4585 -0.2150 -0.1564 0.1413

JOB |

Energies

Energy Value Units
SCF Done: -353.247493085 Eh
Zero-point correction 0.249241 Eh
Thermal correction to Energy 0.259803 Eh
Thermal correction to Enthalpy 0.260747 Eh
Thermal correction to Gibbs Free Energy 0.212792 Eh
Sum of electronic and zero-point Energies -352.998252 Eh
Sum of electronic and thermal Energies -352.987690 Eh
Sum of electronic and thermal Enthalpies -352.986746 Eh
Sum of electronic and thermal Free Energies -353.034701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0964 -0.0735 0.0520 0.1319

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4986 -59.7289 -58.4513 -0.1790 0.1991 0.1059

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