GENERAL INFO

Title: 000134001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30 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: -769.302683400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7905 -2.0173 -1.9212 2.8958

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8574 -112.2940 -114.4412 1.1318 -5.2542 -4.3945

JOB |

Energies

Energy Value Units
SCF Done: -769.302677193 Eh
Zero-point correction 0.427997 Eh
Thermal correction to Energy 0.452096 Eh
Thermal correction to Enthalpy 0.453040 Eh
Thermal correction to Gibbs Free Energy 0.369516 Eh
Sum of electronic and zero-point Energies -768.874680 Eh
Sum of electronic and thermal Energies -768.850581 Eh
Sum of electronic and thermal Enthalpies -768.849637 Eh
Sum of electronic and thermal Free Energies -768.933161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7947 -1.9657 1.9723 2.8958

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2882 -112.1628 -114.7394 -1.8291 -4.6636 4.4179

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