GENERAL INFO

Title: 000189211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -559.525677576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0079 0.2606 -0.8059 1.3165

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9962 -78.0696 -89.2722 0.0315 1.3981 2.6825

JOB |

Energies

Energy Value Units
SCF Done: -559.525717806 Eh
Zero-point correction 0.266848 Eh
Thermal correction to Energy 0.279597 Eh
Thermal correction to Enthalpy 0.280541 Eh
Thermal correction to Gibbs Free Energy 0.227288 Eh
Sum of electronic and zero-point Energies -559.258870 Eh
Sum of electronic and thermal Energies -559.246121 Eh
Sum of electronic and thermal Enthalpies -559.245177 Eh
Sum of electronic and thermal Free Energies -559.298430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0034 0.1530 0.8383 1.3164

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3700 -77.6336 -89.7450 -0.2591 1.3150 -1.5346

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