GENERAL INFO

Title: 000242404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21NO4
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: -1166.91134497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 4.5254 -0.0022 4.5254

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3632 -153.5612 -149.0072 -0.0159 19.8981 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1166.91134877 Eh
Zero-point correction 0.370498 Eh
Thermal correction to Energy 0.395612 Eh
Thermal correction to Enthalpy 0.396557 Eh
Thermal correction to Gibbs Free Energy 0.313606 Eh
Sum of electronic and zero-point Energies -1166.540851 Eh
Sum of electronic and thermal Energies -1166.515736 Eh
Sum of electronic and thermal Enthalpies -1166.514792 Eh
Sum of electronic and thermal Free Energies -1166.597743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 -4.5254 0.0011 4.5254

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7610 -153.8934 -149.6093 -0.0255 -19.8334 -0.0041

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