GENERAL INFO

Title: 000193550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 N 1 O 5
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: -1320.63382438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6004 2.5457 1.5997 6.3564

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4192 -165.3996 -171.5174 4.9946 4.9571 6.3428

JOB |

Energies

Energy Value Units
SCF Done: -1320.63381976 Eh
Zero-point correction 0.432767 Eh
Thermal correction to Energy 0.461348 Eh
Thermal correction to Enthalpy 0.462292 Eh
Thermal correction to Gibbs Free Energy 0.367440 Eh
Sum of electronic and zero-point Energies -1320.201053 Eh
Sum of electronic and thermal Energies -1320.172471 Eh
Sum of electronic and thermal Enthalpies -1320.171527 Eh
Sum of electronic and thermal Free Energies -1320.266379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9171 -2.2221 0.6749 6.3565

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1613 -160.9716 -175.0694 4.6671 -3.1556 -2.9050

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