GENERAL INFO

Title: 000051067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 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: -617.225599167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2401 3.0057 -0.0257 3.0153

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7744 -88.6505 -93.6272 0.2202 0.5177 2.3147

JOB |

Energies

Energy Value Units
SCF Done: -617.225614736 Eh
Zero-point correction 0.327964 Eh
Thermal correction to Energy 0.344280 Eh
Thermal correction to Enthalpy 0.345224 Eh
Thermal correction to Gibbs Free Energy 0.283052 Eh
Sum of electronic and zero-point Energies -616.897651 Eh
Sum of electronic and thermal Energies -616.881335 Eh
Sum of electronic and thermal Enthalpies -616.880390 Eh
Sum of electronic and thermal Free Energies -616.942563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2017 -3.0086 -0.0085 3.0154

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7307 -88.9821 -93.5992 0.5717 -0.5007 -2.3964

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