GENERAL INFO

Title: 000245559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17NO2
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: -1014.32063413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5319 -0.1322 -1.0801 2.7558

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2293 -135.6234 -135.0722 -2.7545 6.9794 -0.8535

JOB |

Energies

Energy Value Units
SCF Done: -1014.32066841 Eh
Zero-point correction 0.321492 Eh
Thermal correction to Energy 0.341608 Eh
Thermal correction to Enthalpy 0.342552 Eh
Thermal correction to Gibbs Free Energy 0.269208 Eh
Sum of electronic and zero-point Energies -1013.999177 Eh
Sum of electronic and thermal Energies -1013.979061 Eh
Sum of electronic and thermal Enthalpies -1013.978116 Eh
Sum of electronic and thermal Free Energies -1014.051460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5636 -0.1961 0.9928 2.7561

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1957 -135.8920 -134.6365 -1.9825 7.4193 -0.2571

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