GENERAL INFO

Title: 000019797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 Cl 1 N 3
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: -973.693423276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7029 -0.6235 1.7542 2.5231

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2653 -81.6742 -82.2628 -5.3259 -6.6662 2.6253

JOB |

Energies

Energy Value Units
SCF Done: -973.693384246 Eh
Zero-point correction 0.198814 Eh
Thermal correction to Energy 0.212415 Eh
Thermal correction to Enthalpy 0.213359 Eh
Thermal correction to Gibbs Free Energy 0.156665 Eh
Sum of electronic and zero-point Energies -973.494571 Eh
Sum of electronic and thermal Energies -973.480969 Eh
Sum of electronic and thermal Enthalpies -973.480025 Eh
Sum of electronic and thermal Free Energies -973.536719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7224 -0.3861 -1.8034 2.5234

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5289 -77.3581 -84.5747 8.2291 3.4010 1.4383

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