GENERAL INFO

Title: 000256404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162865
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: -1259.00010205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2778 -0.4703 0.0072 2.3258

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0588 -115.0758 -122.6673 5.0938 -0.1912 0.0474

JOB |

Energies

Energy Value Units
SCF Done: -1259.00006385 Eh
Zero-point correction 0.220811 Eh
Thermal correction to Energy 0.237411 Eh
Thermal correction to Enthalpy 0.238355 Eh
Thermal correction to Gibbs Free Energy 0.172373 Eh
Sum of electronic and zero-point Energies -1258.779253 Eh
Sum of electronic and thermal Energies -1258.762653 Eh
Sum of electronic and thermal Enthalpies -1258.761708 Eh
Sum of electronic and thermal Free Energies -1258.827691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2904 0.4057 0.0031 2.3261

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6407 -115.3249 -122.6669 4.9917 0.0600 -0.0975

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