GENERAL INFO

Title: 000179735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 1 N 2 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: -1028.22702093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9536 4.3291 -0.8444 5.3083

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5110 -88.8120 -82.3558 15.0945 -1.3227 4.0335

JOB |

Energies

Energy Value Units
SCF Done: -1028.22700271 Eh
Zero-point correction 0.138632 Eh
Thermal correction to Energy 0.151438 Eh
Thermal correction to Enthalpy 0.152382 Eh
Thermal correction to Gibbs Free Energy 0.098917 Eh
Sum of electronic and zero-point Energies -1028.088371 Eh
Sum of electronic and thermal Energies -1028.075565 Eh
Sum of electronic and thermal Enthalpies -1028.074620 Eh
Sum of electronic and thermal Free Energies -1028.128086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9928 -4.3840 0.0067 5.3081

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3146 -91.4699 -81.5792 18.1453 -0.0085 0.0126

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