GENERAL INFO

Title: 000214391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N
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: -559.459893142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9598 1.8080 -0.0278 2.0471

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2015 -89.5661 -78.2457 1.7390 -0.4028 -1.9378

JOB |

Energies

Energy Value Units
SCF Done: -559.459858703 Eh
Zero-point correction 0.262124 Eh
Thermal correction to Energy 0.277024 Eh
Thermal correction to Enthalpy 0.277968 Eh
Thermal correction to Gibbs Free Energy 0.218868 Eh
Sum of electronic and zero-point Energies -559.197735 Eh
Sum of electronic and thermal Energies -559.182834 Eh
Sum of electronic and thermal Enthalpies -559.181890 Eh
Sum of electronic and thermal Free Energies -559.240991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9069 -1.7848 0.4286 2.0473

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6099 -88.0727 -79.8641 1.7878 -0.0777 4.4460

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