GENERAL INFO

Title: 000113001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -614.050462803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9002 -1.1795 0.0200 2.2367

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.9914 -64.2668 -91.5514 3.6719 -0.3322 1.1138

JOB |

Energies

Energy Value Units
SCF Done: -614.050488345 Eh
Zero-point correction 0.273694 Eh
Thermal correction to Energy 0.288242 Eh
Thermal correction to Enthalpy 0.289186 Eh
Thermal correction to Gibbs Free Energy 0.232929 Eh
Sum of electronic and zero-point Energies -613.776794 Eh
Sum of electronic and thermal Energies -613.762246 Eh
Sum of electronic and thermal Enthalpies -613.761302 Eh
Sum of electronic and thermal Free Energies -613.817559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1182 0.9632 0.0029 2.3269

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.6910 -64.4319 -91.6007 2.7372 -0.0025 0.0062

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