GENERAL INFO

Title: 000138108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70458
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: -429.346325807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0539 0.0000 0.0001 0.0539

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1784 -66.9205 -70.9747 0.0002 -0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -429.346325806 Eh
Zero-point correction 0.255293 Eh
Thermal correction to Energy 0.269131 Eh
Thermal correction to Enthalpy 0.270075 Eh
Thermal correction to Gibbs Free Energy 0.216669 Eh
Sum of electronic and zero-point Energies -429.091033 Eh
Sum of electronic and thermal Energies -429.077195 Eh
Sum of electronic and thermal Enthalpies -429.076251 Eh
Sum of electronic and thermal Free Energies -429.129656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0539 0.0000 0.0001 0.0539

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1810 -66.9205 -70.9747 0.0001 -0.0001 0.0002

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