GENERAL INFO

Title: 000242205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H26N2
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: -619.581665430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5080 -0.9994 3.7185 5.2088

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1603 -92.5076 -99.9551 4.4449 -16.1173 0.4247

JOB |

Energies

Energy Value Units
SCF Done: -619.581604369 Eh
Zero-point correction 0.367860 Eh
Thermal correction to Energy 0.387468 Eh
Thermal correction to Enthalpy 0.388412 Eh
Thermal correction to Gibbs Free Energy 0.316596 Eh
Sum of electronic and zero-point Energies -619.213744 Eh
Sum of electronic and thermal Energies -619.194137 Eh
Sum of electronic and thermal Enthalpies -619.193193 Eh
Sum of electronic and thermal Free Energies -619.265008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5390 0.0340 3.8218 5.2088

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6637 -91.7901 -101.3551 -2.9236 -16.5431 -4.8425

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