GENERAL INFO

Title: 000256712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12ClN3O
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: -1201.09085674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2283 4.0829 1.8601 4.4924

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9108 -94.6569 -112.7443 -15.9389 -8.4202 6.4523

JOB |

Energies

Energy Value Units
SCF Done: -1201.09088569 Eh
Zero-point correction 0.224348 Eh
Thermal correction to Energy 0.241625 Eh
Thermal correction to Enthalpy 0.242570 Eh
Thermal correction to Gibbs Free Energy 0.174802 Eh
Sum of electronic and zero-point Energies -1200.866537 Eh
Sum of electronic and thermal Energies -1200.849260 Eh
Sum of electronic and thermal Enthalpies -1200.848316 Eh
Sum of electronic and thermal Free Energies -1200.916083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2656 -4.4313 0.6881 4.4922

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3953 -92.9625 -114.6569 -18.7598 3.8463 -1.1444

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