GENERAL INFO

Title: 000208916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -560.752052481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3226 0.1964 -0.4938 1.4253

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0195 -86.2865 -80.2491 -0.5509 2.2834 -3.2368

JOB |

Energies

Energy Value Units
SCF Done: -560.752080056 Eh
Zero-point correction 0.290572 Eh
Thermal correction to Energy 0.304055 Eh
Thermal correction to Enthalpy 0.305000 Eh
Thermal correction to Gibbs Free Energy 0.249309 Eh
Sum of electronic and zero-point Energies -560.461508 Eh
Sum of electronic and thermal Energies -560.448025 Eh
Sum of electronic and thermal Enthalpies -560.447081 Eh
Sum of electronic and thermal Free Energies -560.502771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3240 0.2076 -0.4858 1.4255

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9386 -85.9996 -80.5451 -0.6321 2.2313 -3.4856

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