GENERAL INFO

Title: 000185343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -537.900750246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2700 0.6582 0.4425 5.3294

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.8151 -63.6634 -69.0047 -3.0721 -4.4850 6.9940

JOB |

Energies

Energy Value Units
SCF Done: -537.900673649 Eh
Zero-point correction 0.262190 Eh
Thermal correction to Energy 0.275206 Eh
Thermal correction to Enthalpy 0.276150 Eh
Thermal correction to Gibbs Free Energy 0.220914 Eh
Sum of electronic and zero-point Energies -537.638483 Eh
Sum of electronic and thermal Energies -537.625467 Eh
Sum of electronic and thermal Enthalpies -537.624523 Eh
Sum of electronic and thermal Free Energies -537.679759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6153 0.4203 -0.3362 5.6411

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6635 -59.9830 -73.1253 -4.0705 1.0094 -3.3532

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