GENERAL INFO

Title: 000090272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 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: -1220.95430123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6358 3.0979 -1.9907 6.7322

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8574 -114.0138 -111.3142 -6.6869 16.1443 0.4770

JOB |

Energies

Energy Value Units
SCF Done: -1220.95430001 Eh
Zero-point correction 0.214632 Eh
Thermal correction to Energy 0.230856 Eh
Thermal correction to Enthalpy 0.231800 Eh
Thermal correction to Gibbs Free Energy 0.168333 Eh
Sum of electronic and zero-point Energies -1220.739668 Eh
Sum of electronic and thermal Energies -1220.723444 Eh
Sum of electronic and thermal Enthalpies -1220.722500 Eh
Sum of electronic and thermal Free Energies -1220.785967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7405 2.6002 -2.3686 6.7324

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8190 -113.3755 -111.6442 -5.1572 17.3908 1.1835

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