GENERAL INFO

Title: 000208246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 2
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: -614.829339911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1022 -0.3894 -0.4993 2.1955

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5012 -82.6405 -93.9365 -0.9458 2.6536 1.7583

JOB |

Energies

Energy Value Units
SCF Done: -614.829488596 Eh
Zero-point correction 0.285803 Eh
Thermal correction to Energy 0.298630 Eh
Thermal correction to Enthalpy 0.299574 Eh
Thermal correction to Gibbs Free Energy 0.246921 Eh
Sum of electronic and zero-point Energies -614.543685 Eh
Sum of electronic and thermal Energies -614.530858 Eh
Sum of electronic and thermal Enthalpies -614.529914 Eh
Sum of electronic and thermal Free Energies -614.582567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1291 0.4462 -0.2962 2.1954

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5193 -82.3973 -94.5876 -0.6747 -2.1636 -0.4970

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