GENERAL INFO

Title: 000169442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 2 O 7
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: -1257.25356528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6597 3.0181 1.9875 6.7150

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9790 -148.7672 -149.8111 -9.7986 -2.4415 6.6336

JOB |

Energies

Energy Value Units
SCF Done: -1257.25357721 Eh
Zero-point correction 0.367840 Eh
Thermal correction to Energy 0.394750 Eh
Thermal correction to Enthalpy 0.395695 Eh
Thermal correction to Gibbs Free Energy 0.306514 Eh
Sum of electronic and zero-point Energies -1256.885737 Eh
Sum of electronic and thermal Energies -1256.858827 Eh
Sum of electronic and thermal Enthalpies -1256.857883 Eh
Sum of electronic and thermal Free Energies -1256.947063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6195 3.0780 -2.0097 6.7150

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7757 -149.0873 -150.2182 10.9176 -3.2045 -6.2345

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