GENERAL INFO

Title: 000019503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15480
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: -353.258957560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0421 -0.0486 0.0379 0.0746

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4715 -59.3698 -58.3718 0.1628 0.3844 0.1774

JOB |

Energies

Energy Value Units
SCF Done: -353.258951604 Eh
Zero-point correction 0.249670 Eh
Thermal correction to Energy 0.259906 Eh
Thermal correction to Enthalpy 0.260850 Eh
Thermal correction to Gibbs Free Energy 0.214832 Eh
Sum of electronic and zero-point Energies -353.009282 Eh
Sum of electronic and thermal Energies -352.999045 Eh
Sum of electronic and thermal Enthalpies -352.998101 Eh
Sum of electronic and thermal Free Energies -353.044119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0418 0.0487 -0.0382 0.0747

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4722 -59.3653 -58.3742 -0.1603 -0.3875 0.1815

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