GENERAL INFO

Title: 000275915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17Cl2NO
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: -1859.12429585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5025 -1.3082 -1.9203 2.7670

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2199 -160.6821 -155.8374 -5.5101 11.2623 2.6527

JOB |

Energies

Energy Value Units
SCF Done: -1859.12430926 Eh
Zero-point correction 0.320400 Eh
Thermal correction to Energy 0.342617 Eh
Thermal correction to Enthalpy 0.343561 Eh
Thermal correction to Gibbs Free Energy 0.265172 Eh
Sum of electronic and zero-point Energies -1858.803910 Eh
Sum of electronic and thermal Energies -1858.781692 Eh
Sum of electronic and thermal Enthalpies -1858.780748 Eh
Sum of electronic and thermal Free Energies -1858.859137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6003 1.2524 1.8779 2.7670

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1376 -160.5849 -156.0232 3.7834 -11.8079 3.5403

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