GENERAL INFO

Title: 000010325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16
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: -352.059287976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0265 0.0198 -0.1100 0.1149

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8541 -57.6091 -56.8234 0.3269 -0.1796 -0.2546

JOB |

Energies

Energy Value Units
SCF Done: -352.059287098 Eh
Zero-point correction 0.230254 Eh
Thermal correction to Energy 0.238555 Eh
Thermal correction to Enthalpy 0.239499 Eh
Thermal correction to Gibbs Free Energy 0.197455 Eh
Sum of electronic and zero-point Energies -351.829033 Eh
Sum of electronic and thermal Energies -351.820732 Eh
Sum of electronic and thermal Enthalpies -351.819788 Eh
Sum of electronic and thermal Free Energies -351.861832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0269 -0.0197 0.1099 0.1149

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8623 -57.6011 -56.8198 -0.3240 0.1744 -0.2590

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