GENERAL INFO

Title: 000288699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18
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: -429.341679436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5075 -0.4699 0.0385 0.6927

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9158 -66.3999 -71.5821 -0.6872 0.8849 0.5762

JOB |

Energies

Energy Value Units
SCF Done: -429.341685614 Eh
Zero-point correction 0.256936 Eh
Thermal correction to Energy 0.268954 Eh
Thermal correction to Enthalpy 0.269899 Eh
Thermal correction to Gibbs Free Energy 0.220134 Eh
Sum of electronic and zero-point Energies -429.084750 Eh
Sum of electronic and thermal Energies -429.072731 Eh
Sum of electronic and thermal Enthalpies -429.071787 Eh
Sum of electronic and thermal Free Energies -429.121552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5117 0.4656 -0.0317 0.6926

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9100 -66.4004 -71.6197 0.6597 -0.8076 0.5503

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