GENERAL INFO

Title: 000126441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 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: -1198.97596669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5752 5.2242 1.3704 5.6260

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3370 -102.0830 -103.5009 5.2173 -1.0859 7.3808

JOB |

Energies

Energy Value Units
SCF Done: -1198.97600603 Eh
Zero-point correction 0.199244 Eh
Thermal correction to Energy 0.214368 Eh
Thermal correction to Enthalpy 0.215312 Eh
Thermal correction to Gibbs Free Energy 0.155509 Eh
Sum of electronic and zero-point Energies -1198.776762 Eh
Sum of electronic and thermal Energies -1198.761638 Eh
Sum of electronic and thermal Enthalpies -1198.760694 Eh
Sum of electronic and thermal Free Energies -1198.820497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1978 -4.0335 3.2484 5.6260

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4574 -108.1488 -98.2412 2.4940 -1.4237 -5.1707

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