GENERAL INFO

Title: 000141412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14
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: -350.760715836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1731 0.0839 0.2423 0.3093

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1215 -55.0431 -56.1728 -0.7136 -0.4911 -0.5446

JOB |

Energies

Energy Value Units
SCF Done: -350.760700439 Eh
Zero-point correction 0.198053 Eh
Thermal correction to Energy 0.209678 Eh
Thermal correction to Enthalpy 0.210622 Eh
Thermal correction to Gibbs Free Energy 0.161275 Eh
Sum of electronic and zero-point Energies -350.562647 Eh
Sum of electronic and thermal Energies -350.551023 Eh
Sum of electronic and thermal Enthalpies -350.550079 Eh
Sum of electronic and thermal Free Energies -350.599426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1773 0.0011 -0.2533 0.3092

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0783 -54.8798 -56.4159 -0.0037 0.8104 0.0011

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