GENERAL INFO

Title: 000251647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N
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: -482.219317025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6646 0.1373 1.2347 1.4089

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0922 -75.3325 -69.1684 -1.9913 -2.9512 -1.2319

JOB |

Energies

Energy Value Units
SCF Done: -482.219294501 Eh
Zero-point correction 0.230704 Eh
Thermal correction to Energy 0.243287 Eh
Thermal correction to Enthalpy 0.244231 Eh
Thermal correction to Gibbs Free Energy 0.190676 Eh
Sum of electronic and zero-point Energies -481.988590 Eh
Sum of electronic and thermal Energies -481.976008 Eh
Sum of electronic and thermal Enthalpies -481.975064 Eh
Sum of electronic and thermal Free Energies -482.028619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5939 1.2601 0.2108 1.4089

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5429 -69.9253 -74.4693 -3.1874 0.7405 2.7307

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