GENERAL INFO

Title: 000266681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165730
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: -1222.51630283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5494 1.9002 -0.3081 6.8264

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3711 -154.9069 -156.8524 0.9815 8.4556 -2.6634

JOB |

Energies

Energy Value Units
SCF Done: -1222.51630544 Eh
Zero-point correction 0.406062 Eh
Thermal correction to Energy 0.431426 Eh
Thermal correction to Enthalpy 0.432370 Eh
Thermal correction to Gibbs Free Energy 0.346700 Eh
Sum of electronic and zero-point Energies -1222.110244 Eh
Sum of electronic and thermal Energies -1222.084879 Eh
Sum of electronic and thermal Enthalpies -1222.083935 Eh
Sum of electronic and thermal Free Energies -1222.169605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5751 -1.5909 0.9207 6.8272

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0417 -157.4986 -153.9423 -4.5100 -9.1572 -2.0398

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