GENERAL INFO

Title: 000145441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18
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: -429.336617482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0086 -0.1393 0.2712 0.3050

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2554 -68.5321 -68.2543 1.3288 0.1360 -0.0956

JOB |

Energies

Energy Value Units
SCF Done: -429.336693110 Eh
Zero-point correction 0.262114 Eh
Thermal correction to Energy 0.272747 Eh
Thermal correction to Enthalpy 0.273691 Eh
Thermal correction to Gibbs Free Energy 0.226634 Eh
Sum of electronic and zero-point Energies -429.074579 Eh
Sum of electronic and thermal Energies -429.063946 Eh
Sum of electronic and thermal Enthalpies -429.063002 Eh
Sum of electronic and thermal Free Energies -429.110060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0056 0.1561 -0.2621 0.3051

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2407 -68.5381 -68.2811 -1.3411 -0.1861 -0.0990

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