GENERAL INFO

Title: 000281809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191687
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: -1014.28805851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4414 -0.9005 -0.0753 1.0057

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3216 -123.6654 -143.8810 -6.3251 0.4142 5.2076

JOB |

Energies

Energy Value Units
SCF Done: -1014.28810701 Eh
Zero-point correction 0.320539 Eh
Thermal correction to Energy 0.340598 Eh
Thermal correction to Enthalpy 0.341542 Eh
Thermal correction to Gibbs Free Energy 0.270879 Eh
Sum of electronic and zero-point Energies -1013.967568 Eh
Sum of electronic and thermal Energies -1013.947509 Eh
Sum of electronic and thermal Enthalpies -1013.946565 Eh
Sum of electronic and thermal Free Energies -1014.017228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4547 -0.8967 -0.0208 1.0057

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0283 -123.0023 -144.6588 6.1781 1.6827 -3.0093

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