GENERAL INFO

Title: 000139425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71374
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: -430.538866320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8127 0.0000 0.2709 0.8566

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1806 -69.5435 -71.6732 0.0000 -0.5184 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -430.538870613 Eh
Zero-point correction 0.281373 Eh
Thermal correction to Energy 0.293912 Eh
Thermal correction to Enthalpy 0.294857 Eh
Thermal correction to Gibbs Free Energy 0.243476 Eh
Sum of electronic and zero-point Energies -430.257498 Eh
Sum of electronic and thermal Energies -430.244958 Eh
Sum of electronic and thermal Enthalpies -430.244014 Eh
Sum of electronic and thermal Free Energies -430.295395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8091 0.0000 -0.2815 0.8567

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3285 -69.5434 -71.6501 0.0000 -0.4760 0.0000

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