GENERAL INFO

Title: 000261520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClN2O2
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: -1258.89572193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0974 0.0261 0.8803 4.1910

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3392 -118.7857 -122.9619 8.8802 -20.6194 -0.9984

JOB |

Energies

Energy Value Units
SCF Done: -1258.89572412 Eh
Zero-point correction 0.218237 Eh
Thermal correction to Energy 0.235099 Eh
Thermal correction to Enthalpy 0.236044 Eh
Thermal correction to Gibbs Free Energy 0.170906 Eh
Sum of electronic and zero-point Energies -1258.677487 Eh
Sum of electronic and thermal Energies -1258.660625 Eh
Sum of electronic and thermal Enthalpies -1258.659681 Eh
Sum of electronic and thermal Free Energies -1258.724818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1194 0.7691 0.0279 4.1906

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1584 -121.6160 -120.0542 23.5438 0.0873 -0.1538

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