GENERAL INFO

Title: 000117638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 1 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: -1088.92313796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1223 -1.5658 -0.1194 1.5751

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7547 -117.3391 -125.2214 0.8195 -5.7773 0.6798

JOB |

Energies

Energy Value Units
SCF Done: -1088.92316563 Eh
Zero-point correction 0.344616 Eh
Thermal correction to Energy 0.369098 Eh
Thermal correction to Enthalpy 0.370042 Eh
Thermal correction to Gibbs Free Energy 0.284315 Eh
Sum of electronic and zero-point Energies -1088.578550 Eh
Sum of electronic and thermal Energies -1088.554068 Eh
Sum of electronic and thermal Enthalpies -1088.553123 Eh
Sum of electronic and thermal Free Energies -1088.638851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0633 -1.5718 0.0830 1.5753

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3212 -117.7671 -125.6258 -0.8815 -5.6368 -0.7127

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