GENERAL INFO

Title: 000139196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 N 4
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: -690.846820025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0171 -0.0038 0.4336 0.4340

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4852 -94.2398 -101.1415 -0.7432 -0.0128 0.0387

JOB |

Energies

Energy Value Units
SCF Done: -690.846862229 Eh
Zero-point correction 0.368819 Eh
Thermal correction to Energy 0.390617 Eh
Thermal correction to Enthalpy 0.391561 Eh
Thermal correction to Gibbs Free Energy 0.318365 Eh
Sum of electronic and zero-point Energies -690.478043 Eh
Sum of electronic and thermal Energies -690.456245 Eh
Sum of electronic and thermal Enthalpies -690.455301 Eh
Sum of electronic and thermal Free Energies -690.528498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0160 0.0018 0.4338 0.4341

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5326 -94.1914 -101.1186 -0.8256 -0.0161 -0.0003

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