GENERAL INFO

Title: 000172304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107827
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: -1128.10621499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6828 -0.0451 -2.3948 2.9273

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3652 -120.7634 -140.8663 3.1308 4.7944 -1.7583

JOB |

Energies

Energy Value Units
SCF Done: -1128.10614940 Eh
Zero-point correction 0.373635 Eh
Thermal correction to Energy 0.397903 Eh
Thermal correction to Enthalpy 0.398848 Eh
Thermal correction to Gibbs Free Energy 0.315961 Eh
Sum of electronic and zero-point Energies -1127.732514 Eh
Sum of electronic and thermal Energies -1127.708246 Eh
Sum of electronic and thermal Enthalpies -1127.707302 Eh
Sum of electronic and thermal Free Energies -1127.790189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7236 -0.9099 -2.1843 2.9275

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9334 -123.8698 -138.4118 4.3328 3.5339 -7.8352

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