GENERAL INFO

Title: 000230610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H17NO2
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: -1052.38691029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4842 -2.2610 0.0331 2.3125

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0878 -124.4650 -142.8291 3.6408 3.5835 -7.0877

JOB |

Energies

Energy Value Units
SCF Done: -1052.38688762 Eh
Zero-point correction 0.327225 Eh
Thermal correction to Energy 0.347679 Eh
Thermal correction to Enthalpy 0.348624 Eh
Thermal correction to Gibbs Free Energy 0.276180 Eh
Sum of electronic and zero-point Energies -1052.059663 Eh
Sum of electronic and thermal Energies -1052.039208 Eh
Sum of electronic and thermal Enthalpies -1052.038264 Eh
Sum of electronic and thermal Free Energies -1052.110708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0583 2.0232 -0.3673 2.3126

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1790 -125.2857 -144.9466 5.7859 -3.0438 4.1275

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