GENERAL INFO

Title: 000078531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 1
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: -522.704984542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8977 -2.1852 -0.8906 2.5247

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9420 -80.8142 -82.6949 -2.2402 0.9927 -0.0925

JOB |

Energies

Energy Value Units
SCF Done: -522.704982056 Eh
Zero-point correction 0.280931 Eh
Thermal correction to Energy 0.295689 Eh
Thermal correction to Enthalpy 0.296633 Eh
Thermal correction to Gibbs Free Energy 0.238131 Eh
Sum of electronic and zero-point Energies -522.424051 Eh
Sum of electronic and thermal Energies -522.409293 Eh
Sum of electronic and thermal Enthalpies -522.408349 Eh
Sum of electronic and thermal Free Energies -522.466851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9531 2.1146 0.9974 2.5248

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9583 -80.8902 -82.6839 2.4121 -0.9661 -0.0652

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