GENERAL INFO

Title: 000212047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28N2O5
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: -1300.92320957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2656 2.8129 0.3557 5.1219

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6580 -182.7365 -143.0458 -4.9385 0.4882 2.9442

JOB |

Energies

Energy Value Units
SCF Done: -1300.92323929 Eh
Zero-point correction 0.456476 Eh
Thermal correction to Energy 0.486269 Eh
Thermal correction to Enthalpy 0.487213 Eh
Thermal correction to Gibbs Free Energy 0.391721 Eh
Sum of electronic and zero-point Energies -1300.466763 Eh
Sum of electronic and thermal Energies -1300.436971 Eh
Sum of electronic and thermal Enthalpies -1300.436026 Eh
Sum of electronic and thermal Free Energies -1300.531518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7203 -1.7743 0.8961 5.1217

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9599 -166.7335 -155.5471 6.2850 -6.7896 17.5214

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