GENERAL INFO

Title: 000043228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29409
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: -1198.82136801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0711 -4.6924 3.2532 6.0738

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7600 -108.9051 -102.2735 17.4209 -10.5255 6.7889

JOB |

Energies

Energy Value Units
SCF Done: -1198.82134913 Eh
Zero-point correction 0.191610 Eh
Thermal correction to Energy 0.208714 Eh
Thermal correction to Enthalpy 0.209659 Eh
Thermal correction to Gibbs Free Energy 0.142337 Eh
Sum of electronic and zero-point Energies -1198.629739 Eh
Sum of electronic and thermal Energies -1198.612635 Eh
Sum of electronic and thermal Enthalpies -1198.611690 Eh
Sum of electronic and thermal Free Energies -1198.679013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9793 5.4970 1.6611 6.0740

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3730 -114.2899 -98.3081 21.8215 4.8258 -2.8630

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