GENERAL INFO

Title: 000118545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30 N 4 O 1
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: -844.589534480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9404 -2.9813 3.6118 4.7768

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5642 -108.8702 -117.6313 -2.9126 4.7496 2.4400

JOB |

Energies

Energy Value Units
SCF Done: -844.589549908 Eh
Zero-point correction 0.435791 Eh
Thermal correction to Energy 0.458952 Eh
Thermal correction to Enthalpy 0.459896 Eh
Thermal correction to Gibbs Free Energy 0.383735 Eh
Sum of electronic and zero-point Energies -844.153759 Eh
Sum of electronic and thermal Energies -844.130598 Eh
Sum of electronic and thermal Enthalpies -844.129654 Eh
Sum of electronic and thermal Free Energies -844.205815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9452 3.1841 3.4325 4.7764

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5663 -108.9157 -117.8024 -3.3010 -4.4422 -3.0248

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