GENERAL INFO

Title: 000067238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1450.53279204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9235 -2.8496 0.0130 5.6887

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2128 -141.0522 -153.9157 5.9397 0.0814 -0.1213

JOB |

Energies

Energy Value Units
SCF Done: -1450.53275568 Eh
Zero-point correction 0.273762 Eh
Thermal correction to Energy 0.292714 Eh
Thermal correction to Enthalpy 0.293658 Eh
Thermal correction to Gibbs Free Energy 0.224420 Eh
Sum of electronic and zero-point Energies -1450.258994 Eh
Sum of electronic and thermal Energies -1450.240042 Eh
Sum of electronic and thermal Enthalpies -1450.239097 Eh
Sum of electronic and thermal Free Energies -1450.308336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8201 -3.0218 0.0058 5.6890

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2683 -141.6957 -153.9163 -4.6544 -0.0426 0.0008

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