GENERAL INFO

Title: 000001827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 2 O 6
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: -1145.42386887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2821 -5.9090 0.4266 7.9372

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4276 -148.1209 -133.4843 -3.7153 1.8828 -1.0213

JOB |

Energies

Energy Value Units
SCF Done: -1145.42387870 Eh
Zero-point correction 0.383345 Eh
Thermal correction to Energy 0.407379 Eh
Thermal correction to Enthalpy 0.408323 Eh
Thermal correction to Gibbs Free Energy 0.332749 Eh
Sum of electronic and zero-point Energies -1145.040534 Eh
Sum of electronic and thermal Energies -1145.016500 Eh
Sum of electronic and thermal Enthalpies -1145.015556 Eh
Sum of electronic and thermal Free Energies -1145.091129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4590 -5.6043 1.3399 7.9376

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8163 -148.6665 -133.8597 -3.0389 3.0663 2.0754

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