GENERAL INFO

Title: 000039571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 Cl 1 N 2 O 3
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: -1566.02421730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2109 0.9440 -0.5762 1.1259

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9580 -152.1003 -161.8210 -0.2689 12.7112 3.6719

JOB |

Energies

Energy Value Units
SCF Done: -1566.02416527 Eh
Zero-point correction 0.326492 Eh
Thermal correction to Energy 0.347833 Eh
Thermal correction to Enthalpy 0.348777 Eh
Thermal correction to Gibbs Free Energy 0.275345 Eh
Sum of electronic and zero-point Energies -1565.697673 Eh
Sum of electronic and thermal Energies -1565.676333 Eh
Sum of electronic and thermal Enthalpies -1565.675388 Eh
Sum of electronic and thermal Free Energies -1565.748821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2715 0.9149 0.5974 1.1259

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6770 -151.7721 -160.6037 0.4379 14.3382 -3.0454

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