GENERAL INFO

Title: 000282668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H19NO5
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: -1317.02792154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6581 -2.2273 -0.0350 2.3228

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9999 -140.5706 -171.2725 -0.4692 -2.0225 -4.2568

JOB |

Energies

Energy Value Units
SCF Done: -1317.02796357 Eh
Zero-point correction 0.365289 Eh
Thermal correction to Energy 0.391268 Eh
Thermal correction to Enthalpy 0.392212 Eh
Thermal correction to Gibbs Free Energy 0.307944 Eh
Sum of electronic and zero-point Energies -1316.662675 Eh
Sum of electronic and thermal Energies -1316.636696 Eh
Sum of electronic and thermal Enthalpies -1316.635752 Eh
Sum of electronic and thermal Free Energies -1316.720019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5679 -2.2513 0.0692 2.3229

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1158 -140.1930 -171.4177 1.1237 -1.4277 3.9371

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