GENERAL INFO

Title: 000230332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8ClN3
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: -895.220748025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7479 2.4588 -0.0688 2.5709

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9654 -76.3269 -71.6147 -5.6810 -0.5162 0.0969

JOB |

Energies

Energy Value Units
SCF Done: -895.220703945 Eh
Zero-point correction 0.145239 Eh
Thermal correction to Energy 0.154694 Eh
Thermal correction to Enthalpy 0.155638 Eh
Thermal correction to Gibbs Free Energy 0.110267 Eh
Sum of electronic and zero-point Energies -895.075465 Eh
Sum of electronic and thermal Energies -895.066010 Eh
Sum of electronic and thermal Enthalpies -895.065066 Eh
Sum of electronic and thermal Free Energies -895.110437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0743 -2.3348 0.0724 2.5711

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7371 -73.0268 -71.6128 7.7443 0.5194 0.1485

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