GENERAL INFO

Title: 000144157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -616.005892935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9213 0.2367 0.0175 1.9359

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5017 -82.3291 -94.4230 0.2010 -0.0713 1.7646

JOB |

Energies

Energy Value Units
SCF Done: -616.005874197 Eh
Zero-point correction 0.306880 Eh
Thermal correction to Energy 0.320976 Eh
Thermal correction to Enthalpy 0.321920 Eh
Thermal correction to Gibbs Free Energy 0.267529 Eh
Sum of electronic and zero-point Energies -615.698994 Eh
Sum of electronic and thermal Energies -615.684898 Eh
Sum of electronic and thermal Enthalpies -615.683954 Eh
Sum of electronic and thermal Free Energies -615.738345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9132 0.2924 0.0366 1.9358

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9614 -82.2328 -94.5404 0.5070 -0.0800 1.2812

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