GENERAL INFO

Title: 000126961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 N 2 O 5
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: -1224.92296405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2370 1.3886 -0.9929 2.1082

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1837 -151.1428 -157.6511 -8.7783 7.9552 -4.3370

JOB |

Energies

Energy Value Units
SCF Done: -1224.92294132 Eh
Zero-point correction 0.447434 Eh
Thermal correction to Energy 0.476125 Eh
Thermal correction to Enthalpy 0.477069 Eh
Thermal correction to Gibbs Free Energy 0.381565 Eh
Sum of electronic and zero-point Energies -1224.475507 Eh
Sum of electronic and thermal Energies -1224.446816 Eh
Sum of electronic and thermal Enthalpies -1224.445872 Eh
Sum of electronic and thermal Free Energies -1224.541377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3909 -1.2584 0.9616 2.1078

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7052 -151.9863 -158.5662 8.3119 -5.2872 -3.9806

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