GENERAL INFO

Title: 000229537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H11ClN2O2
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: -1449.19133719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4049 -6.9937 0.0045 7.3956

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9072 -140.9082 -138.9139 -13.0026 0.0254 -0.0458

JOB |

Energies

Energy Value Units
SCF Done: -1449.19131246 Eh
Zero-point correction 0.249057 Eh
Thermal correction to Energy 0.266994 Eh
Thermal correction to Enthalpy 0.267938 Eh
Thermal correction to Gibbs Free Energy 0.201346 Eh
Sum of electronic and zero-point Energies -1448.942255 Eh
Sum of electronic and thermal Energies -1448.924319 Eh
Sum of electronic and thermal Enthalpies -1448.923374 Eh
Sum of electronic and thermal Free Energies -1448.989967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5022 7.2412 -0.0032 7.3953

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1801 -143.1533 -138.9121 -19.6121 -0.0089 0.0501

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