GENERAL INFO

Title: 000018309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15593
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: -353.259023428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -0.0782 0.0436 0.0895

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1773 -59.3997 -59.0449 -0.0747 0.0478 0.2612

JOB |

Energies

Energy Value Units
SCF Done: -353.259008389 Eh
Zero-point correction 0.248757 Eh
Thermal correction to Energy 0.258994 Eh
Thermal correction to Enthalpy 0.259939 Eh
Thermal correction to Gibbs Free Energy 0.214784 Eh
Sum of electronic and zero-point Energies -353.010252 Eh
Sum of electronic and thermal Energies -353.000014 Eh
Sum of electronic and thermal Enthalpies -352.999070 Eh
Sum of electronic and thermal Free Energies -353.044225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0789 0.0424 0.0895

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1794 -59.4025 -59.0377 -0.0684 -0.0457 -0.2549

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