GENERAL INFO

Title: 000136719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69367
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: -350.800789737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0299 0.0115 0.1869 0.1897

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1644 -54.9133 -57.1516 0.4156 -0.6373 -1.4150

JOB |

Energies

Energy Value Units
SCF Done: -350.800743230 Eh
Zero-point correction 0.199616 Eh
Thermal correction to Energy 0.210671 Eh
Thermal correction to Enthalpy 0.211615 Eh
Thermal correction to Gibbs Free Energy 0.162306 Eh
Sum of electronic and zero-point Energies -350.601128 Eh
Sum of electronic and thermal Energies -350.590072 Eh
Sum of electronic and thermal Enthalpies -350.589128 Eh
Sum of electronic and thermal Free Energies -350.638437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0311 0.0131 0.1865 0.1896

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1558 -54.5876 -57.4996 0.5145 0.5837 1.0661

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