GENERAL INFO

Title: 000138892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71713
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: -353.213479094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0524 0.0772 -0.0585 0.1101

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8295 -60.3423 -57.2606 0.2982 0.3992 1.1657

JOB |

Energies

Energy Value Units
SCF Done: -353.213468991 Eh
Zero-point correction 0.246720 Eh
Thermal correction to Energy 0.258253 Eh
Thermal correction to Enthalpy 0.259197 Eh
Thermal correction to Gibbs Free Energy 0.209238 Eh
Sum of electronic and zero-point Energies -352.966749 Eh
Sum of electronic and thermal Energies -352.955216 Eh
Sum of electronic and thermal Enthalpies -352.954272 Eh
Sum of electronic and thermal Free Energies -353.004231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0477 0.0807 0.0577 0.1100

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8539 -60.3576 -57.2307 -0.2768 0.3997 -1.1268

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