GENERAL INFO

Title: 000137104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71262
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: -430.561858503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0094 0.0005 -0.0207 0.0227

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6853 -71.2475 -69.2250 0.0019 0.0861 -0.0052

JOB |

Energies

Energy Value Units
SCF Done: -430.561858842 Eh
Zero-point correction 0.285965 Eh
Thermal correction to Energy 0.296148 Eh
Thermal correction to Enthalpy 0.297092 Eh
Thermal correction to Gibbs Free Energy 0.250347 Eh
Sum of electronic and zero-point Energies -430.275894 Eh
Sum of electronic and thermal Energies -430.265711 Eh
Sum of electronic and thermal Enthalpies -430.264767 Eh
Sum of electronic and thermal Free Energies -430.311512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0094 -0.0005 0.0207 0.0227

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6855 -71.2475 -69.2248 -0.0022 -0.0850 -0.0032

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