GENERAL INFO

Title: 000091925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 32 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: -845.738599172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0431 -1.9356 4.2825 4.6998

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0632 -120.2348 -120.8754 -1.0174 -8.1314 4.7434

JOB |

Energies

Energy Value Units
SCF Done: -845.738594943 Eh
Zero-point correction 0.455623 Eh
Thermal correction to Energy 0.479471 Eh
Thermal correction to Enthalpy 0.480415 Eh
Thermal correction to Gibbs Free Energy 0.398916 Eh
Sum of electronic and zero-point Energies -845.282972 Eh
Sum of electronic and thermal Energies -845.259124 Eh
Sum of electronic and thermal Enthalpies -845.258180 Eh
Sum of electronic and thermal Free Energies -845.339679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1937 -2.3180 -4.0836 4.6997

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0302 -121.5443 -119.8964 0.5547 -8.1412 -5.5578

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