GENERAL INFO

Title: 000099387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 1 N 3 O 2
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: -1162.05580584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0000 -0.7518 0.0069 4.0700

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2616 -103.9869 -104.2544 7.0051 0.0494 0.2745

JOB |

Energies

Energy Value Units
SCF Done: -1162.05579532 Eh
Zero-point correction 0.212530 Eh
Thermal correction to Energy 0.229112 Eh
Thermal correction to Enthalpy 0.230056 Eh
Thermal correction to Gibbs Free Energy 0.165232 Eh
Sum of electronic and zero-point Energies -1161.843266 Eh
Sum of electronic and thermal Energies -1161.826684 Eh
Sum of electronic and thermal Enthalpies -1161.825740 Eh
Sum of electronic and thermal Free Energies -1161.890564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0212 0.6304 0.0137 4.0703

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8771 -104.3324 -104.2363 6.7348 0.0802 -0.1876

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