GENERAL INFO

Title: 000274779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169653
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: -1071.17152596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1434 4.3792 1.1825 6.8579

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3733 -130.7455 -133.9030 2.8590 1.2481 -5.9274

JOB |

Energies

Energy Value Units
SCF Done: -1071.17141111 Eh
Zero-point correction 0.388104 Eh
Thermal correction to Energy 0.411175 Eh
Thermal correction to Enthalpy 0.412120 Eh
Thermal correction to Gibbs Free Energy 0.334540 Eh
Sum of electronic and zero-point Energies -1070.783307 Eh
Sum of electronic and thermal Energies -1070.760236 Eh
Sum of electronic and thermal Enthalpies -1070.759292 Eh
Sum of electronic and thermal Free Energies -1070.836871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0314 4.5767 -0.8707 6.8570

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6954 -132.3812 -132.9641 -0.8309 1.1036 6.0162

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