GENERAL INFO

Title: 000260114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11ClN2
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: -1032.56004770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2220 -4.1749 -1.3837 6.0967

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8729 -113.1634 -97.7227 -11.8596 9.7162 5.9177

JOB |

Energies

Energy Value Units
SCF Done: -1032.55999859 Eh
Zero-point correction 0.201005 Eh
Thermal correction to Energy 0.214383 Eh
Thermal correction to Enthalpy 0.215327 Eh
Thermal correction to Gibbs Free Energy 0.158441 Eh
Sum of electronic and zero-point Energies -1032.358994 Eh
Sum of electronic and thermal Energies -1032.345615 Eh
Sum of electronic and thermal Enthalpies -1032.344671 Eh
Sum of electronic and thermal Free Energies -1032.401558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2610 -1.9444 2.3895 6.0966

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0784 -101.8225 -96.1320 24.7103 4.8049 1.2689

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