GENERAL INFO

Title: 000173875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 Cl 2 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: -1659.47428134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6291 -1.7623 -3.9544 5.0651

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0778 -117.8953 -120.5594 -0.0499 -11.2697 -2.0248

JOB |

Energies

Energy Value Units
SCF Done: -1659.47428347 Eh
Zero-point correction 0.209946 Eh
Thermal correction to Energy 0.227543 Eh
Thermal correction to Enthalpy 0.228487 Eh
Thermal correction to Gibbs Free Energy 0.161603 Eh
Sum of electronic and zero-point Energies -1659.264337 Eh
Sum of electronic and thermal Energies -1659.246741 Eh
Sum of electronic and thermal Enthalpies -1659.245796 Eh
Sum of electronic and thermal Free Energies -1659.312680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6195 1.2747 -4.1429 5.0647

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6949 -117.4340 -121.0176 1.3285 11.6488 1.7312

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