GENERAL INFO

Title: 000057362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 N 2 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: -1414.17967616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -1.8723 0.0007 1.8723

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8315 -171.9012 -162.6449 0.0050 20.9069 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -1414.17969433 Eh
Zero-point correction 0.466855 Eh
Thermal correction to Energy 0.498525 Eh
Thermal correction to Enthalpy 0.499470 Eh
Thermal correction to Gibbs Free Energy 0.398346 Eh
Sum of electronic and zero-point Energies -1413.712839 Eh
Sum of electronic and thermal Energies -1413.681169 Eh
Sum of electronic and thermal Enthalpies -1413.680225 Eh
Sum of electronic and thermal Free Energies -1413.781349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 1.8723 0.0002 1.8723

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3390 -171.2521 -164.1375 0.0011 -19.3752 0.0013

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