GENERAL INFO

Title: 000202373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 Cl 1 N 2 O 1
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: -1416.93087761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2042 -1.9209 0.3476 1.9628

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3776 -168.9720 -140.5226 -12.5587 -0.6479 8.3824

JOB |

Energies

Energy Value Units
SCF Done: -1416.93088502 Eh
Zero-point correction 0.341405 Eh
Thermal correction to Energy 0.361953 Eh
Thermal correction to Enthalpy 0.362897 Eh
Thermal correction to Gibbs Free Energy 0.289780 Eh
Sum of electronic and zero-point Energies -1416.589480 Eh
Sum of electronic and thermal Energies -1416.568932 Eh
Sum of electronic and thermal Enthalpies -1416.567988 Eh
Sum of electronic and thermal Free Energies -1416.641105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3608 1.9279 0.0671 1.9625

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5536 -169.8501 -138.3153 15.1815 3.1119 2.1495

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