GENERAL INFO

Title: 000139168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71480
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: -352.032970544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2302 0.2285 0.0557 0.3291

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5333 -56.7239 -57.6262 -0.7080 -1.3812 -0.7336

JOB |

Energies

Energy Value Units
SCF Done: -352.033009051 Eh
Zero-point correction 0.227423 Eh
Thermal correction to Energy 0.237147 Eh
Thermal correction to Enthalpy 0.238091 Eh
Thermal correction to Gibbs Free Energy 0.192836 Eh
Sum of electronic and zero-point Energies -351.805586 Eh
Sum of electronic and thermal Energies -351.795862 Eh
Sum of electronic and thermal Enthalpies -351.794918 Eh
Sum of electronic and thermal Free Energies -351.840173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2195 0.2386 -0.0589 0.3295

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4345 -56.8039 -57.6642 0.6964 -1.3303 0.8080

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