GENERAL INFO

Title: 000137449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71009
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: -352.049419481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 -0.0534 0.0751 0.0922

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8200 -57.4164 -57.5014 0.5477 0.2074 -0.2216

JOB |

Energies

Energy Value Units
SCF Done: -352.049430649 Eh
Zero-point correction 0.229394 Eh
Thermal correction to Energy 0.237897 Eh
Thermal correction to Enthalpy 0.238841 Eh
Thermal correction to Gibbs Free Energy 0.196440 Eh
Sum of electronic and zero-point Energies -351.820037 Eh
Sum of electronic and thermal Energies -351.811534 Eh
Sum of electronic and thermal Enthalpies -351.810590 Eh
Sum of electronic and thermal Free Energies -351.852990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 0.0535 0.0750 0.0922

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8370 -57.3977 -57.4999 0.5388 -0.2149 0.2182

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