GENERAL INFO

Title: 000092401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 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: -1451.66707119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1643 5.0373 1.7326 5.7499

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8701 -139.3735 -138.8128 9.4544 8.5021 2.2275

JOB |

Energies

Energy Value Units
SCF Done: -1451.66704657 Eh
Zero-point correction 0.294498 Eh
Thermal correction to Energy 0.315028 Eh
Thermal correction to Enthalpy 0.315972 Eh
Thermal correction to Gibbs Free Energy 0.240759 Eh
Sum of electronic and zero-point Energies -1451.372548 Eh
Sum of electronic and thermal Energies -1451.352019 Eh
Sum of electronic and thermal Enthalpies -1451.351075 Eh
Sum of electronic and thermal Free Energies -1451.426287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0388 5.2238 -1.2704 5.7497

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8801 -137.1898 -138.5423 -8.9642 4.8385 -3.0529

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