GENERAL INFO

Title: 000004356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 N 2 O 5
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: -1146.41314013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0562 0.6167 -4.6216 4.6629

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0765 -155.7590 -141.2485 -9.1031 7.0407 -2.6084

JOB |

Energies

Energy Value Units
SCF Done: -1146.41310286 Eh
Zero-point correction 0.390018 Eh
Thermal correction to Energy 0.415108 Eh
Thermal correction to Enthalpy 0.416052 Eh
Thermal correction to Gibbs Free Energy 0.331311 Eh
Sum of electronic and zero-point Energies -1146.023085 Eh
Sum of electronic and thermal Energies -1145.997995 Eh
Sum of electronic and thermal Enthalpies -1145.997051 Eh
Sum of electronic and thermal Free Energies -1146.081791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0224 0.6875 4.6120 4.6630

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4466 -153.0469 -142.3805 12.4252 6.1149 3.0287

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