GENERAL INFO

Title: 000036589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23752
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: -1146.27752592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2981 -0.9475 6.4541 6.6512

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1748 -147.3964 -146.9610 2.4532 9.6749 -3.5588

JOB |

Energies

Energy Value Units
SCF Done: -1146.27754046 Eh
Zero-point correction 0.394274 Eh
Thermal correction to Energy 0.417091 Eh
Thermal correction to Enthalpy 0.418035 Eh
Thermal correction to Gibbs Free Energy 0.340203 Eh
Sum of electronic and zero-point Energies -1145.883266 Eh
Sum of electronic and thermal Energies -1145.860449 Eh
Sum of electronic and thermal Enthalpies -1145.859505 Eh
Sum of electronic and thermal Free Energies -1145.937337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6459 6.1438 -1.9447 6.6511

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0136 -143.3994 -151.2450 8.4601 -6.1132 3.6040

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