GENERAL INFO

Title: 000246355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151749
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: -1014.32267320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9233 -1.9801 1.5766 3.1789

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4794 -134.8770 -137.9878 4.6101 -1.9536 11.4269

JOB |

Energies

Energy Value Units
SCF Done: -1014.32262115 Eh
Zero-point correction 0.320262 Eh
Thermal correction to Energy 0.340231 Eh
Thermal correction to Enthalpy 0.341176 Eh
Thermal correction to Gibbs Free Energy 0.271118 Eh
Sum of electronic and zero-point Energies -1014.002359 Eh
Sum of electronic and thermal Energies -1013.982390 Eh
Sum of electronic and thermal Enthalpies -1013.981445 Eh
Sum of electronic and thermal Free Energies -1014.051503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9397 1.7668 1.7957 3.1794

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5936 -132.5678 -140.3216 4.5424 2.2863 -11.1217

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