GENERAL INFO

Title: 000230500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18N2O3
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: -1144.70760257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5390 -1.6444 3.8646 4.9077

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3352 -148.2827 -149.1207 -16.2675 15.1725 11.1522

JOB |

Energies

Energy Value Units
SCF Done: -1144.70762254 Eh
Zero-point correction 0.339178 Eh
Thermal correction to Energy 0.362409 Eh
Thermal correction to Enthalpy 0.363353 Eh
Thermal correction to Gibbs Free Energy 0.284184 Eh
Sum of electronic and zero-point Energies -1144.368445 Eh
Sum of electronic and thermal Energies -1144.345214 Eh
Sum of electronic and thermal Enthalpies -1144.344269 Eh
Sum of electronic and thermal Free Energies -1144.423439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3513 -1.8692 -3.8804 4.9071

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5607 -151.6953 -149.9858 13.5984 13.8284 -13.3042

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