GENERAL INFO

Title: 000298236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO7
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: -1164.09147521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4134 -6.8105 -0.1338 6.9569

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0901 -142.2174 -137.9176 19.3821 11.7190 1.4123

JOB |

Energies

Energy Value Units
SCF Done: -1164.09139300 Eh
Zero-point correction 0.349258 Eh
Thermal correction to Energy 0.373910 Eh
Thermal correction to Enthalpy 0.374854 Eh
Thermal correction to Gibbs Free Energy 0.290949 Eh
Sum of electronic and zero-point Energies -1163.742135 Eh
Sum of electronic and thermal Energies -1163.717483 Eh
Sum of electronic and thermal Enthalpies -1163.716539 Eh
Sum of electronic and thermal Free Energies -1163.800444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8650 6.8998 -0.2220 6.9574

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5939 -138.5325 -138.4545 -21.5910 -9.8868 1.9625

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