GENERAL INFO

Title: 000252003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClN3O
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: -1239.05284105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5283 1.2972 1.2160 1.8548

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6648 -124.9926 -108.7820 6.1748 6.0321 -4.0116

JOB |

Energies

Energy Value Units
SCF Done: -1239.05286674 Eh
Zero-point correction 0.228830 Eh
Thermal correction to Energy 0.246185 Eh
Thermal correction to Enthalpy 0.247130 Eh
Thermal correction to Gibbs Free Energy 0.180976 Eh
Sum of electronic and zero-point Energies -1238.824037 Eh
Sum of electronic and thermal Energies -1238.806681 Eh
Sum of electronic and thermal Enthalpies -1238.805737 Eh
Sum of electronic and thermal Free Energies -1238.871891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4801 1.5678 -0.8674 1.8550

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8064 -113.4937 -121.1651 6.1081 -3.5477 8.1738

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