GENERAL INFO

Title: 000054699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 N 4 O 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: -1259.10934894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1447 -5.7086 -1.0648 6.1904

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0422 -149.7182 -161.0969 4.4328 17.9238 10.4233

JOB |

Energies

Energy Value Units
SCF Done: -1259.10925582 Eh
Zero-point correction 0.455336 Eh
Thermal correction to Energy 0.482579 Eh
Thermal correction to Enthalpy 0.483523 Eh
Thermal correction to Gibbs Free Energy 0.393912 Eh
Sum of electronic and zero-point Energies -1258.653919 Eh
Sum of electronic and thermal Energies -1258.626677 Eh
Sum of electronic and thermal Enthalpies -1258.625732 Eh
Sum of electronic and thermal Free Energies -1258.715344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5709 5.6308 0.1230 6.1911

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4224 -146.1048 -163.7342 6.5302 -16.4640 -8.7939

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