GENERAL INFO

Title: 000261192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H21NO4
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: -1243.11708228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5007 1.2480 3.4838 3.7343

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1993 -152.5983 -164.4997 -6.7127 -0.3386 -5.1081

JOB |

Energies

Energy Value Units
SCF Done: -1243.11697069 Eh
Zero-point correction 0.385729 Eh
Thermal correction to Energy 0.409813 Eh
Thermal correction to Enthalpy 0.410758 Eh
Thermal correction to Gibbs Free Energy 0.327556 Eh
Sum of electronic and zero-point Energies -1242.731242 Eh
Sum of electronic and thermal Energies -1242.707157 Eh
Sum of electronic and thermal Enthalpies -1242.706213 Eh
Sum of electronic and thermal Free Energies -1242.789415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7307 2.1879 2.9370 3.7346

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6563 -156.2639 -161.0601 -6.8664 0.7882 -6.7027

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