GENERAL INFO

Title: 000136092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69913
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: -350.820073858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2615 0.0003 0.1154 0.2858

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8920 -56.3398 -54.8802 0.0013 1.0828 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -350.820092007 Eh
Zero-point correction 0.208269 Eh
Thermal correction to Energy 0.215354 Eh
Thermal correction to Enthalpy 0.216299 Eh
Thermal correction to Gibbs Free Energy 0.177469 Eh
Sum of electronic and zero-point Energies -350.611823 Eh
Sum of electronic and thermal Energies -350.604738 Eh
Sum of electronic and thermal Enthalpies -350.603793 Eh
Sum of electronic and thermal Free Energies -350.642623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2660 0.0011 -0.1046 0.2858

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9970 -56.3393 -54.7900 0.0104 -1.0380 -0.0154

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