GENERAL INFO

Title: 000107833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84724
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: -352.042037583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0495 -0.2617 -0.0782 0.2776

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4988 -56.0817 -58.2576 -0.1036 0.3645 -0.4079

JOB |

Energies

Energy Value Units
SCF Done: -352.042012414 Eh
Zero-point correction 0.226829 Eh
Thermal correction to Energy 0.236813 Eh
Thermal correction to Enthalpy 0.237757 Eh
Thermal correction to Gibbs Free Energy 0.191235 Eh
Sum of electronic and zero-point Energies -351.815184 Eh
Sum of electronic and thermal Energies -351.805200 Eh
Sum of electronic and thermal Enthalpies -351.804255 Eh
Sum of electronic and thermal Free Energies -351.850777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0442 -0.2687 0.0540 0.2776

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4890 -56.1844 -58.1681 0.0633 0.3828 0.5948

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