GENERAL INFO

Title: 000142781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76104
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: -353.231131708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0507 -0.0120 0.0001 0.0521

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4649 -58.3710 -60.3066 0.1823 -0.4067 -1.2634

JOB |

Energies

Energy Value Units
SCF Done: -353.231155909 Eh
Zero-point correction 0.245778 Eh
Thermal correction to Energy 0.258154 Eh
Thermal correction to Enthalpy 0.259098 Eh
Thermal correction to Gibbs Free Energy 0.207657 Eh
Sum of electronic and zero-point Energies -352.985378 Eh
Sum of electronic and thermal Energies -352.973002 Eh
Sum of electronic and thermal Enthalpies -352.972058 Eh
Sum of electronic and thermal Free Energies -353.023498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0512 -0.0078 -0.0014 0.0518

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4611 -58.4501 -60.2311 -0.0729 -0.5604 1.2699

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