GENERAL INFO

Title: 000182880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 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: -1090.13741451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6805 -3.2044 -0.2915 6.5285

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8313 -132.6635 -134.7080 -11.9404 -8.6213 3.7470

JOB |

Energies

Energy Value Units
SCF Done: -1090.13734636 Eh
Zero-point correction 0.365641 Eh
Thermal correction to Energy 0.389075 Eh
Thermal correction to Enthalpy 0.390019 Eh
Thermal correction to Gibbs Free Energy 0.312794 Eh
Sum of electronic and zero-point Energies -1089.771705 Eh
Sum of electronic and thermal Energies -1089.748272 Eh
Sum of electronic and thermal Enthalpies -1089.747328 Eh
Sum of electronic and thermal Free Energies -1089.824552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2242 -1.9603 0.2200 6.5293

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0877 -127.2371 -134.7702 8.9217 -8.2158 -5.2585

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