GENERAL INFO

Title: 000103544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83638
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: -522.689098560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3479 0.8353 -0.4661 1.0178

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4384 -77.2636 -82.9032 3.4081 0.9056 -1.5426

JOB |

Energies

Energy Value Units
SCF Done: -522.689048999 Eh
Zero-point correction 0.281567 Eh
Thermal correction to Energy 0.295916 Eh
Thermal correction to Enthalpy 0.296860 Eh
Thermal correction to Gibbs Free Energy 0.238608 Eh
Sum of electronic and zero-point Energies -522.407482 Eh
Sum of electronic and thermal Energies -522.393133 Eh
Sum of electronic and thermal Enthalpies -522.392189 Eh
Sum of electronic and thermal Free Energies -522.450441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3690 0.9198 0.2333 1.0181

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5259 -76.9497 -83.2791 -2.8353 1.8766 -0.0664

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