GENERAL INFO

Title: 000143688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77767
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: -430.492993844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1450 0.0834 -0.0075 0.1674

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7665 -70.2179 -70.0587 3.6895 -0.0786 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -430.492992441 Eh
Zero-point correction 0.278460 Eh
Thermal correction to Energy 0.293709 Eh
Thermal correction to Enthalpy 0.294653 Eh
Thermal correction to Gibbs Free Energy 0.233298 Eh
Sum of electronic and zero-point Energies -430.214533 Eh
Sum of electronic and thermal Energies -430.199284 Eh
Sum of electronic and thermal Enthalpies -430.198339 Eh
Sum of electronic and thermal Free Energies -430.259695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1448 -0.0838 -0.0066 0.1674

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8055 -70.2395 -70.0587 3.7014 0.0382 0.0011

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