GENERAL INFO

Title: 000241600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N2
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: -653.907398763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 0.0001 -0.0038 0.0039

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9096 -92.3883 -96.4256 1.0774 4.0272 0.7010

JOB |

Energies

Energy Value Units
SCF Done: -653.907380949 Eh
Zero-point correction 0.306469 Eh
Thermal correction to Energy 0.323031 Eh
Thermal correction to Enthalpy 0.323975 Eh
Thermal correction to Gibbs Free Energy 0.260255 Eh
Sum of electronic and zero-point Energies -653.600912 Eh
Sum of electronic and thermal Energies -653.584350 Eh
Sum of electronic and thermal Enthalpies -653.583406 Eh
Sum of electronic and thermal Free Energies -653.647126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0002 -0.0039 0.0039

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6344 -92.4539 -97.6367 -0.7904 -0.0171 0.0180

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