GENERAL INFO

Title: 000102326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82093
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: -353.230488973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0062 -0.0043 -0.1505 0.1507

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2124 -61.0996 -57.3926 0.7780 -0.1596 -0.1963

JOB |

Energies

Energy Value Units
SCF Done: -353.230486547 Eh
Zero-point correction 0.244959 Eh
Thermal correction to Energy 0.257260 Eh
Thermal correction to Enthalpy 0.258204 Eh
Thermal correction to Gibbs Free Energy 0.206449 Eh
Sum of electronic and zero-point Energies -352.985528 Eh
Sum of electronic and thermal Energies -352.973227 Eh
Sum of electronic and thermal Enthalpies -352.972283 Eh
Sum of electronic and thermal Free Energies -353.024037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0054 0.0046 -0.1506 0.1507

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2152 -61.0998 -57.3842 0.7784 0.1549 0.1991

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