GENERAL INFO

Title: 000164355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100607
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: -559.545938313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3231 -3.6988 0.3839 3.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9136 -91.6107 -84.9799 11.4031 0.8710 -3.2839

JOB |

Energies

Energy Value Units
SCF Done: -559.545877938 Eh
Zero-point correction 0.262694 Eh
Thermal correction to Energy 0.276835 Eh
Thermal correction to Enthalpy 0.277779 Eh
Thermal correction to Gibbs Free Energy 0.221559 Eh
Sum of electronic and zero-point Energies -559.283184 Eh
Sum of electronic and thermal Energies -559.269043 Eh
Sum of electronic and thermal Enthalpies -559.268099 Eh
Sum of electronic and thermal Free Energies -559.324319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2002 -3.7271 0.0327 3.7326

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0817 -91.9559 -85.7466 10.6452 1.4678 -4.1516

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