GENERAL INFO

Title: 000289226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26N2O5
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: -1223.60889267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8519 0.6525 0.7079 4.9465

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4458 -131.5197 -152.3909 10.4960 9.0275 7.0020

JOB |

Energies

Energy Value Units
SCF Done: -1223.60879713 Eh
Zero-point correction 0.423074 Eh
Thermal correction to Energy 0.450591 Eh
Thermal correction to Enthalpy 0.451535 Eh
Thermal correction to Gibbs Free Energy 0.359380 Eh
Sum of electronic and zero-point Energies -1223.185723 Eh
Sum of electronic and thermal Energies -1223.158207 Eh
Sum of electronic and thermal Enthalpies -1223.157262 Eh
Sum of electronic and thermal Free Energies -1223.249417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1101 -2.4252 -1.2995 4.9461

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9508 -145.1595 -155.2975 -20.8902 -12.2765 0.4461

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