GENERAL INFO

Title: 000291775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H21NO4
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: -1205.07462535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8175 -1.4606 1.4463 2.7438

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6512 -130.7521 -156.0151 -12.6763 2.4182 -5.6809

JOB |

Energies

Energy Value Units
SCF Done: -1205.07464394 Eh
Zero-point correction 0.378248 Eh
Thermal correction to Energy 0.403768 Eh
Thermal correction to Enthalpy 0.404712 Eh
Thermal correction to Gibbs Free Energy 0.319806 Eh
Sum of electronic and zero-point Energies -1204.696395 Eh
Sum of electronic and thermal Energies -1204.670876 Eh
Sum of electronic and thermal Enthalpies -1204.669932 Eh
Sum of electronic and thermal Free Energies -1204.754838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3497 0.6241 1.2708 2.7433

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2326 -143.8892 -156.8112 -14.2364 -2.2004 1.7022

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