GENERAL INFO

Title: 000210093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: -560.739429975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8163 0.1834 0.2354 1.8407

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0571 -81.1353 -84.9070 -2.3658 1.4903 3.4428

JOB |

Energies

Energy Value Units
SCF Done: -560.739403698 Eh
Zero-point correction 0.289159 Eh
Thermal correction to Energy 0.302968 Eh
Thermal correction to Enthalpy 0.303912 Eh
Thermal correction to Gibbs Free Energy 0.247783 Eh
Sum of electronic and zero-point Energies -560.450245 Eh
Sum of electronic and thermal Energies -560.436436 Eh
Sum of electronic and thermal Enthalpies -560.435492 Eh
Sum of electronic and thermal Free Energies -560.491620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8302 -0.0082 -0.1997 1.8411

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0192 -81.0623 -85.5135 2.5820 1.3867 -3.1657

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