GENERAL INFO

Title: 000120941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92762
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: -559.544365405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8516 -0.3018 0.2449 3.8712

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6547 -79.0481 -87.7924 0.1203 -0.5893 4.9064

JOB |

Energies

Energy Value Units
SCF Done: -559.544372464 Eh
Zero-point correction 0.268122 Eh
Thermal correction to Energy 0.280790 Eh
Thermal correction to Enthalpy 0.281734 Eh
Thermal correction to Gibbs Free Energy 0.227997 Eh
Sum of electronic and zero-point Energies -559.276251 Eh
Sum of electronic and thermal Energies -559.263583 Eh
Sum of electronic and thermal Enthalpies -559.262638 Eh
Sum of electronic and thermal Free Energies -559.316375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8459 0.1807 0.4057 3.8715

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9947 -76.9607 -89.8239 -0.0189 0.8731 -1.2439

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