GENERAL INFO

Title: 000142429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76391
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: -350.834114472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2766 -0.2736 0.0162 0.3894

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8696 -54.2531 -57.2526 -0.6318 -0.1841 -0.3682

JOB |

Energies

Energy Value Units
SCF Done: -350.834112670 Eh
Zero-point correction 0.207563 Eh
Thermal correction to Energy 0.215255 Eh
Thermal correction to Enthalpy 0.216200 Eh
Thermal correction to Gibbs Free Energy 0.175827 Eh
Sum of electronic and zero-point Energies -350.626550 Eh
Sum of electronic and thermal Energies -350.618857 Eh
Sum of electronic and thermal Enthalpies -350.617913 Eh
Sum of electronic and thermal Free Energies -350.658286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1450 -0.3611 0.0186 0.3895

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3191 -54.7830 -57.3076 0.6643 -0.0364 0.2002

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