GENERAL INFO

Title: 000267526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21NO3
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: -1091.88707441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1262 -0.3857 -4.2194 4.3841

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1450 -131.9651 -157.2494 6.9694 -17.4447 8.7143

JOB |

Energies

Energy Value Units
SCF Done: -1091.88703728 Eh
Zero-point correction 0.370440 Eh
Thermal correction to Energy 0.393227 Eh
Thermal correction to Enthalpy 0.394171 Eh
Thermal correction to Gibbs Free Energy 0.313592 Eh
Sum of electronic and zero-point Energies -1091.516597 Eh
Sum of electronic and thermal Energies -1091.493810 Eh
Sum of electronic and thermal Enthalpies -1091.492866 Eh
Sum of electronic and thermal Free Energies -1091.573446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1129 -1.0483 -4.1086 4.3838

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3865 -129.9222 -159.5720 4.3700 -17.1267 4.2870

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