GENERAL INFO

Title: 000129985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 N 4 O 6
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -1408.16224344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.6310 1.3431 0.6970 12.7213

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.1851 -184.0830 -175.6273 27.4201 -16.2841 0.7718

JOB |

Energies

Energy Value Units
SCF Done: -1408.16224751 Eh
Zero-point correction 0.439351 Eh
Thermal correction to Energy 0.468511 Eh
Thermal correction to Enthalpy 0.469455 Eh
Thermal correction to Gibbs Free Energy 0.374803 Eh
Sum of electronic and zero-point Energies -1407.722897 Eh
Sum of electronic and thermal Energies -1407.693737 Eh
Sum of electronic and thermal Enthalpies -1407.692793 Eh
Sum of electronic and thermal Free Energies -1407.787444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.6415 1.2773 0.6260 12.7213

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.5193 -184.2183 -175.4290 27.9315 -16.0360 0.8193

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