GENERAL INFO

Title: 000108374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86038
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: -559.542909397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3375 -3.0118 -0.1245 4.4972

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3577 -84.6339 -85.2923 -15.2567 -1.6201 -1.6162

JOB |

Energies

Energy Value Units
SCF Done: -559.542907789 Eh
Zero-point correction 0.263181 Eh
Thermal correction to Energy 0.278073 Eh
Thermal correction to Enthalpy 0.279017 Eh
Thermal correction to Gibbs Free Energy 0.219978 Eh
Sum of electronic and zero-point Energies -559.279727 Eh
Sum of electronic and thermal Energies -559.264835 Eh
Sum of electronic and thermal Enthalpies -559.263890 Eh
Sum of electronic and thermal Free Energies -559.322929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3405 2.9528 0.5884 4.4971

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2186 -83.9020 -86.0807 15.1334 4.2256 -2.4947

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