GENERAL INFO

Title: 000246357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151747
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: -1014.32773411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8827 -2.5623 1.1360 3.3764

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8691 -138.7335 -134.6287 2.9802 3.9028 1.9060

JOB |

Energies

Energy Value Units
SCF Done: -1014.32767023 Eh
Zero-point correction 0.320261 Eh
Thermal correction to Energy 0.339491 Eh
Thermal correction to Enthalpy 0.340435 Eh
Thermal correction to Gibbs Free Energy 0.271823 Eh
Sum of electronic and zero-point Energies -1014.007409 Eh
Sum of electronic and thermal Energies -1013.988179 Eh
Sum of electronic and thermal Enthalpies -1013.987235 Eh
Sum of electronic and thermal Free Energies -1014.055847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9919 2.5808 0.8763 3.3758

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5950 -138.7564 -134.6346 3.2119 -3.5651 -1.6385

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