GENERAL INFO

Title: 000142805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76085
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: -429.359440453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0222 0.0000 0.1355 0.1373

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9069 -69.5010 -68.3943 0.0000 -0.6462 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -429.359460805 Eh
Zero-point correction 0.266738 Eh
Thermal correction to Energy 0.275497 Eh
Thermal correction to Enthalpy 0.276441 Eh
Thermal correction to Gibbs Free Energy 0.233837 Eh
Sum of electronic and zero-point Energies -429.092723 Eh
Sum of electronic and thermal Energies -429.083964 Eh
Sum of electronic and thermal Enthalpies -429.083019 Eh
Sum of electronic and thermal Free Energies -429.125624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0248 0.0000 -0.1349 0.1372

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9308 -69.5009 -68.3621 0.0000 -0.6345 0.0000

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