GENERAL INFO

Title: 000078590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 36 N 6
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: -882.312428017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0112 0.8488 -0.0025 0.8489

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1444 -141.7202 -123.7359 -0.1344 -8.3071 0.1596

JOB |

Energies

Energy Value Units
SCF Done: -882.312428736 Eh
Zero-point correction 0.508383 Eh
Thermal correction to Energy 0.535634 Eh
Thermal correction to Enthalpy 0.536578 Eh
Thermal correction to Gibbs Free Energy 0.445927 Eh
Sum of electronic and zero-point Energies -881.804045 Eh
Sum of electronic and thermal Energies -881.776795 Eh
Sum of electronic and thermal Enthalpies -881.775851 Eh
Sum of electronic and thermal Free Energies -881.866502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0061 0.8488 0.0038 0.8489

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1011 -141.7944 -123.7772 -0.0149 -8.3294 -0.0252

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