GENERAL INFO

Title: 000004246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1128.16584092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6047 -2.5738 0.8401 5.3417

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9334 -132.7286 -141.4847 9.7820 -11.3999 -1.4522

JOB |

Energies

Energy Value Units
SCF Done: -1128.16584889 Eh
Zero-point correction 0.374551 Eh
Thermal correction to Energy 0.396807 Eh
Thermal correction to Enthalpy 0.397751 Eh
Thermal correction to Gibbs Free Energy 0.325876 Eh
Sum of electronic and zero-point Energies -1127.791298 Eh
Sum of electronic and thermal Energies -1127.769042 Eh
Sum of electronic and thermal Enthalpies -1127.768097 Eh
Sum of electronic and thermal Free Energies -1127.839973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6151 2.5267 0.9226 5.3418

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5905 -132.6100 -142.2201 9.9517 10.9366 1.0547

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