GENERAL INFO

Title: 000288339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24N2O5
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: -1146.43346592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2261 1.6983 3.9620 4.4817

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3780 -126.5009 -141.1418 6.4266 11.7703 8.3710

JOB |

Energies

Energy Value Units
SCF Done: -1146.43339260 Eh
Zero-point correction 0.391341 Eh
Thermal correction to Energy 0.417492 Eh
Thermal correction to Enthalpy 0.418436 Eh
Thermal correction to Gibbs Free Energy 0.329518 Eh
Sum of electronic and zero-point Energies -1146.042052 Eh
Sum of electronic and thermal Energies -1146.015901 Eh
Sum of electronic and thermal Enthalpies -1146.014956 Eh
Sum of electronic and thermal Free Energies -1146.103874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1002 1.2268 4.3095 4.4818

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3729 -132.9406 -144.4078 3.7347 11.9331 4.8453

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