GENERAL INFO

Title: 000156605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95482
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: -559.538102474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9319 2.0724 -2.7377 3.9398

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1985 -87.5601 -82.9836 -6.1177 10.9930 3.3262

JOB |

Energies

Energy Value Units
SCF Done: -559.538198399 Eh
Zero-point correction 0.263570 Eh
Thermal correction to Energy 0.278136 Eh
Thermal correction to Enthalpy 0.279081 Eh
Thermal correction to Gibbs Free Energy 0.221944 Eh
Sum of electronic and zero-point Energies -559.274628 Eh
Sum of electronic and thermal Energies -559.260062 Eh
Sum of electronic and thermal Enthalpies -559.259118 Eh
Sum of electronic and thermal Free Energies -559.316255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8629 -3.4561 0.3276 3.9398

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2365 -87.9809 -83.3598 -12.3221 -0.5659 3.7396

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