GENERAL INFO

Title: 000272847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H30N2O5
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: -1226.13653691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1218 -1.4504 -2.5026 2.8951

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3191 -137.7131 -168.7324 9.7142 10.8402 5.4056

JOB |

Energies

Energy Value Units
SCF Done: -1226.13637923 Eh
Zero-point correction 0.468697 Eh
Thermal correction to Energy 0.497163 Eh
Thermal correction to Enthalpy 0.498107 Eh
Thermal correction to Gibbs Free Energy 0.407696 Eh
Sum of electronic and zero-point Energies -1225.667682 Eh
Sum of electronic and thermal Energies -1225.639217 Eh
Sum of electronic and thermal Enthalpies -1225.638272 Eh
Sum of electronic and thermal Free Energies -1225.728683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8924 -2.1947 1.6654 2.8959

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9302 -144.5852 -167.3154 -7.7941 0.4509 8.8531

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