GENERAL INFO

Title: 000189201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117218
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: -559.543847090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8342 0.5223 0.6593 1.1846

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9471 -84.7427 -80.0368 -3.7749 -3.2172 0.3558

JOB |

Energies

Energy Value Units
SCF Done: -559.543803983 Eh
Zero-point correction 0.268072 Eh
Thermal correction to Energy 0.280881 Eh
Thermal correction to Enthalpy 0.281825 Eh
Thermal correction to Gibbs Free Energy 0.228588 Eh
Sum of electronic and zero-point Energies -559.275732 Eh
Sum of electronic and thermal Energies -559.262923 Eh
Sum of electronic and thermal Enthalpies -559.261979 Eh
Sum of electronic and thermal Free Energies -559.315216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8080 -0.8624 0.0802 1.1845

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4237 -80.6860 -83.8315 4.6814 -1.4510 1.9751

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