GENERAL INFO

Title: 000295303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189975
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: -1259.04009053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7695 -2.9635 -0.3309 4.0697

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8901 -111.8884 -119.4551 4.7516 -8.5626 -5.5115

JOB |

Energies

Energy Value Units
SCF Done: -1259.04007292 Eh
Zero-point correction 0.221597 Eh
Thermal correction to Energy 0.237956 Eh
Thermal correction to Enthalpy 0.238900 Eh
Thermal correction to Gibbs Free Energy 0.175986 Eh
Sum of electronic and zero-point Energies -1258.818476 Eh
Sum of electronic and thermal Energies -1258.802117 Eh
Sum of electronic and thermal Enthalpies -1258.801173 Eh
Sum of electronic and thermal Free Energies -1258.864086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7758 2.7625 -1.1061 4.0694

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3421 -110.8027 -121.6062 6.3014 5.1707 2.5737

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