GENERAL INFO

Title: 000145112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79568
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: -353.228204344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0908 -0.0387 0.0784 0.1260

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5539 -60.1384 -57.9603 1.7109 -0.0964 0.0760

JOB |

Energies

Energy Value Units
SCF Done: -353.228179052 Eh
Zero-point correction 0.245432 Eh
Thermal correction to Energy 0.257649 Eh
Thermal correction to Enthalpy 0.258594 Eh
Thermal correction to Gibbs Free Energy 0.206178 Eh
Sum of electronic and zero-point Energies -352.982747 Eh
Sum of electronic and thermal Energies -352.970530 Eh
Sum of electronic and thermal Enthalpies -352.969585 Eh
Sum of electronic and thermal Free Energies -353.022001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0926 -0.0260 -0.0813 0.1260

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4066 -60.2371 -58.0081 -1.6134 -0.2746 -0.3380

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