GENERAL INFO

Title: 000034193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20
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: -430.571246925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0070 -0.0475 0.0646 0.0804

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4315 -71.5868 -69.6660 0.1932 -0.0990 -0.0546

JOB |

Energies

Energy Value Units
SCF Done: -430.571261530 Eh
Zero-point correction 0.286151 Eh
Thermal correction to Energy 0.296807 Eh
Thermal correction to Enthalpy 0.297751 Eh
Thermal correction to Gibbs Free Energy 0.250921 Eh
Sum of electronic and zero-point Energies -430.285111 Eh
Sum of electronic and thermal Energies -430.274455 Eh
Sum of electronic and thermal Enthalpies -430.273511 Eh
Sum of electronic and thermal Free Energies -430.320341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0080 -0.0476 -0.0644 0.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4380 -71.5779 -69.6654 -0.1954 -0.0938 0.0641

Report data Creative Commons License
This HTML file Creative Commons License