GENERAL INFO

Title: 000269071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24N2O5
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: -1222.46241308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9278 -0.8284 3.0539 3.7053

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9531 -146.9661 -127.9535 -8.1810 4.5315 0.0405

JOB |

Energies

Energy Value Units
SCF Done: -1222.46237708 Eh
Zero-point correction 0.403647 Eh
Thermal correction to Energy 0.430426 Eh
Thermal correction to Enthalpy 0.431370 Eh
Thermal correction to Gibbs Free Energy 0.343974 Eh
Sum of electronic and zero-point Energies -1222.058730 Eh
Sum of electronic and thermal Energies -1222.031952 Eh
Sum of electronic and thermal Enthalpies -1222.031007 Eh
Sum of electronic and thermal Free Energies -1222.118403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4395 -3.3353 0.7336 3.7061

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3383 -129.2219 -147.5428 6.9201 -7.8855 2.6238

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