GENERAL INFO

Title: 000092708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 N 5 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1161.93237086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-35.2438 5.9952 -2.7258 35.8538

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.9495 -112.0314 -146.1204 -46.9123 19.5919 -8.4776

JOB |

Energies

Energy Value Units
SCF Done: -1161.93225541 Eh
Zero-point correction 0.429285 Eh
Thermal correction to Energy 0.454692 Eh
Thermal correction to Enthalpy 0.455636 Eh
Thermal correction to Gibbs Free Energy 0.370985 Eh
Sum of electronic and zero-point Energies -1161.502970 Eh
Sum of electronic and thermal Energies -1161.477564 Eh
Sum of electronic and thermal Enthalpies -1161.476619 Eh
Sum of electronic and thermal Free Energies -1161.561270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-33.8275 -6.6198 0.6150 34.4746

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3725 -109.7242 -148.2141 47.8780 -5.0724 1.9411

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