GENERAL INFO

Title: 000023216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 N 2 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: -1297.31836631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9229 0.2029 -2.7307 4.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9429 -154.1303 -164.7082 -2.3552 10.7241 0.4526

JOB |

Energies

Energy Value Units
SCF Done: -1297.31827843 Eh
Zero-point correction 0.394082 Eh
Thermal correction to Energy 0.417021 Eh
Thermal correction to Enthalpy 0.417965 Eh
Thermal correction to Gibbs Free Energy 0.337994 Eh
Sum of electronic and zero-point Energies -1296.924197 Eh
Sum of electronic and thermal Energies -1296.901258 Eh
Sum of electronic and thermal Enthalpies -1296.900313 Eh
Sum of electronic and thermal Free Energies -1296.980284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9004 0.7679 -2.6532 4.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0716 -154.5830 -164.2856 -4.7630 10.1056 2.2978

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