GENERAL INFO

Title: 000265917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO9
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: -1314.42749183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3922 0.6816 -2.4195 2.8735

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9202 -140.8502 -143.3651 13.5779 11.1464 7.6598

JOB |

Energies

Energy Value Units
SCF Done: -1314.42748412 Eh
Zero-point correction 0.352436 Eh
Thermal correction to Energy 0.381212 Eh
Thermal correction to Enthalpy 0.382156 Eh
Thermal correction to Gibbs Free Energy 0.287086 Eh
Sum of electronic and zero-point Energies -1314.075049 Eh
Sum of electronic and thermal Energies -1314.046272 Eh
Sum of electronic and thermal Enthalpies -1314.045328 Eh
Sum of electronic and thermal Free Energies -1314.140398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6448 -0.8279 -2.2070 2.8743

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6151 -139.6670 -141.6669 10.4159 -12.2320 -9.2054

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