GENERAL INFO

Title: 000299098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24N2O4
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: -1071.14029061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7342 0.1753 0.5427 5.7624

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1352 -137.2454 -139.8247 -8.6633 -10.0729 -5.7545

JOB |

Energies

Energy Value Units
SCF Done: -1071.14027334 Eh
Zero-point correction 0.387832 Eh
Thermal correction to Energy 0.410151 Eh
Thermal correction to Enthalpy 0.411096 Eh
Thermal correction to Gibbs Free Energy 0.334828 Eh
Sum of electronic and zero-point Energies -1070.752441 Eh
Sum of electronic and thermal Energies -1070.730122 Eh
Sum of electronic and thermal Enthalpies -1070.729178 Eh
Sum of electronic and thermal Free Energies -1070.805446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7250 -0.2889 -0.5896 5.7625

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7678 -136.3856 -140.2343 7.5542 9.9010 -5.3375

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