GENERAL INFO

Title: 000033047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16
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: -428.175345550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2142 -0.2769 -0.0196 0.3507

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5411 -64.4046 -71.0532 0.2918 0.3150 2.5058

JOB |

Energies

Energy Value Units
SCF Done: -428.175345737 Eh
Zero-point correction 0.236660 Eh
Thermal correction to Energy 0.248849 Eh
Thermal correction to Enthalpy 0.249793 Eh
Thermal correction to Gibbs Free Energy 0.198047 Eh
Sum of electronic and zero-point Energies -427.938685 Eh
Sum of electronic and thermal Energies -427.926497 Eh
Sum of electronic and thermal Enthalpies -427.925552 Eh
Sum of electronic and thermal Free Energies -427.977299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2056 0.2829 0.0250 0.3506

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5551 -64.5311 -70.9672 -0.2643 -0.3798 2.6040

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