GENERAL INFO

Title: 000079883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Cl 1 N 2 O 1
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: -915.041375535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0221 -3.0831 -1.4801 3.9731

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3685 -69.2090 -75.1507 -0.6960 -1.1259 -3.6397

JOB |

Energies

Energy Value Units
SCF Done: -915.041430757 Eh
Zero-point correction 0.131441 Eh
Thermal correction to Energy 0.142002 Eh
Thermal correction to Enthalpy 0.142946 Eh
Thermal correction to Gibbs Free Energy 0.094196 Eh
Sum of electronic and zero-point Energies -914.909990 Eh
Sum of electronic and thermal Energies -914.899429 Eh
Sum of electronic and thermal Enthalpies -914.898485 Eh
Sum of electronic and thermal Free Energies -914.947234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5525 -3.2452 -1.6867 3.9732

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0766 -67.5133 -75.8957 1.1706 -0.0266 -3.5047

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