GENERAL INFO

Title: 000142242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76540
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: -429.345108279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0930 0.0000 0.0000 0.0930

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1001 -69.7387 -68.3543 0.0000 0.0000 -0.3649

JOB |

Energies

Energy Value Units
SCF Done: -429.344996865 Eh
Zero-point correction 0.265738 Eh
Thermal correction to Energy 0.274833 Eh
Thermal correction to Enthalpy 0.275777 Eh
Thermal correction to Gibbs Free Energy 0.232241 Eh
Sum of electronic and zero-point Energies -429.079259 Eh
Sum of electronic and thermal Energies -429.070164 Eh
Sum of electronic and thermal Enthalpies -429.069219 Eh
Sum of electronic and thermal Free Energies -429.112756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0933 0.0000 0.0000 0.0933

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1003 -69.7726 -68.3220 0.0000 0.0000 -0.2943

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