GENERAL INFO

Title: 000240387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17NO3
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: -1089.50144307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7749 -3.2976 0.3775 3.7639

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5288 -154.5866 -148.4484 13.3980 1.2158 -8.6831

JOB |

Energies

Energy Value Units
SCF Done: -1089.50146365 Eh
Zero-point correction 0.328712 Eh
Thermal correction to Energy 0.348164 Eh
Thermal correction to Enthalpy 0.349108 Eh
Thermal correction to Gibbs Free Energy 0.280041 Eh
Sum of electronic and zero-point Energies -1089.172752 Eh
Sum of electronic and thermal Energies -1089.153300 Eh
Sum of electronic and thermal Enthalpies -1089.152356 Eh
Sum of electronic and thermal Free Energies -1089.221423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7617 -3.3223 0.1488 3.7635

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0801 -153.4114 -149.6867 13.7072 2.3323 -9.0738

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