GENERAL INFO

Title: 000185141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1356.47616824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1972 1.1230 2.4260 3.4604

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6589 -148.1666 -185.8609 9.4039 2.2399 -8.9729

JOB |

Energies

Energy Value Units
SCF Done: -1356.47612686 Eh
Zero-point correction 0.408628 Eh
Thermal correction to Energy 0.436335 Eh
Thermal correction to Enthalpy 0.437279 Eh
Thermal correction to Gibbs Free Energy 0.349432 Eh
Sum of electronic and zero-point Energies -1356.067499 Eh
Sum of electronic and thermal Energies -1356.039792 Eh
Sum of electronic and thermal Enthalpies -1356.038848 Eh
Sum of electronic and thermal Free Energies -1356.126695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2832 1.9525 -1.7164 3.4599

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1198 -159.5934 -173.8719 -8.5308 -3.1558 19.8391

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