GENERAL INFO

Title: 000103555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83631
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: -429.304083587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2459 -0.7365 0.0451 1.4480

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3532 -65.2213 -73.5533 -0.3411 -1.8072 0.9985

JOB |

Energies

Energy Value Units
SCF Done: -429.304096567 Eh
Zero-point correction 0.254861 Eh
Thermal correction to Energy 0.269081 Eh
Thermal correction to Enthalpy 0.270025 Eh
Thermal correction to Gibbs Free Energy 0.212586 Eh
Sum of electronic and zero-point Energies -429.049235 Eh
Sum of electronic and thermal Energies -429.035016 Eh
Sum of electronic and thermal Enthalpies -429.034072 Eh
Sum of electronic and thermal Free Energies -429.091511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2604 0.7093 0.0734 1.4481

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5200 -65.1812 -73.6670 -0.4831 1.7157 -0.5891

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