GENERAL INFO

Title: 000060631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 19 N 1 O 4
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: -1241.90095807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5705 -7.3586 -2.1951 8.0979

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4703 -162.9602 -162.7565 3.0942 -5.9377 -8.8831

JOB |

Energies

Energy Value Units
SCF Done: -1241.90087503 Eh
Zero-point correction 0.361680 Eh
Thermal correction to Energy 0.385065 Eh
Thermal correction to Enthalpy 0.386009 Eh
Thermal correction to Gibbs Free Energy 0.307307 Eh
Sum of electronic and zero-point Energies -1241.539195 Eh
Sum of electronic and thermal Energies -1241.515810 Eh
Sum of electronic and thermal Enthalpies -1241.514866 Eh
Sum of electronic and thermal Free Energies -1241.593568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9094 7.4527 -3.0357 8.0984

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6757 -158.8475 -165.1274 9.9306 3.1159 9.9479

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