GENERAL INFO

Title: 000046716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -732.066960311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5543 0.5457 -0.6914 13.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
67.3280 -76.7294 -96.2902 -0.0304 -4.7598 3.4345

JOB |

Energies

Energy Value Units
SCF Done: -732.066835834 Eh
Zero-point correction 0.371432 Eh
Thermal correction to Energy 0.389099 Eh
Thermal correction to Enthalpy 0.390043 Eh
Thermal correction to Gibbs Free Energy 0.324650 Eh
Sum of electronic and zero-point Energies -731.695404 Eh
Sum of electronic and thermal Energies -731.677737 Eh
Sum of electronic and thermal Enthalpies -731.676793 Eh
Sum of electronic and thermal Free Energies -731.742186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9819 0.1868 0.2814 10.9871

Quadrupole moment

XX YY ZZ XY XZ YZ
60.8574 -76.1757 -97.0162 0.3312 0.1256 -0.2194

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