GENERAL INFO

Title: 000041683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27238
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: -430.504032054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0750 -0.4101 -0.1213 0.4342

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6396 -70.9304 -67.4635 -0.6031 0.1834 -0.0221

JOB |

Energies

Energy Value Units
SCF Done: -430.504031143 Eh
Zero-point correction 0.278456 Eh
Thermal correction to Energy 0.292869 Eh
Thermal correction to Enthalpy 0.293813 Eh
Thermal correction to Gibbs Free Energy 0.235027 Eh
Sum of electronic and zero-point Energies -430.225575 Eh
Sum of electronic and thermal Energies -430.211163 Eh
Sum of electronic and thermal Enthalpies -430.210218 Eh
Sum of electronic and thermal Free Energies -430.269004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0739 -0.4124 -0.1139 0.4342

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6646 -70.9029 -67.4605 -0.5404 0.1737 0.0380

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