GENERAL INFO

Title: 000132843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 Cl 1 N 2 O 2
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: -1298.28023628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8461 2.5074 -1.2816 6.4890

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0885 -133.7913 -122.1281 7.9976 -10.4685 -5.7042

JOB |

Energies

Energy Value Units
SCF Done: -1298.28021662 Eh
Zero-point correction 0.249539 Eh
Thermal correction to Energy 0.267402 Eh
Thermal correction to Enthalpy 0.268346 Eh
Thermal correction to Gibbs Free Energy 0.202043 Eh
Sum of electronic and zero-point Energies -1298.030678 Eh
Sum of electronic and thermal Energies -1298.012814 Eh
Sum of electronic and thermal Enthalpies -1298.011870 Eh
Sum of electronic and thermal Free Energies -1298.078174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3232 -3.2593 -1.7736 6.4888

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6668 -133.5123 -120.1421 12.1894 11.9024 4.7766

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