GENERAL INFO

Title: 000288332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11ClN2O
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: -1107.68074896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1617 0.6025 -0.0372 0.6250

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4480 -100.0220 -103.0780 23.6759 -1.2087 -0.2979

JOB |

Energies

Energy Value Units
SCF Done: -1107.68073572 Eh
Zero-point correction 0.201096 Eh
Thermal correction to Energy 0.216314 Eh
Thermal correction to Enthalpy 0.217258 Eh
Thermal correction to Gibbs Free Energy 0.156984 Eh
Sum of electronic and zero-point Energies -1107.479639 Eh
Sum of electronic and thermal Energies -1107.464421 Eh
Sum of electronic and thermal Enthalpies -1107.463477 Eh
Sum of electronic and thermal Free Energies -1107.523752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2074 0.5890 0.0082 0.6245

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2545 -96.5120 -103.1021 -24.6306 -0.0192 -0.0116

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