GENERAL INFO

Title: 000046397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -953.113227885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5706 -2.0552 -0.0013 5.0114

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1048 -73.4970 -79.3189 -3.0295 0.0045 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -953.113248956 Eh
Zero-point correction 0.137055 Eh
Thermal correction to Energy 0.147727 Eh
Thermal correction to Enthalpy 0.148671 Eh
Thermal correction to Gibbs Free Energy 0.099791 Eh
Sum of electronic and zero-point Energies -952.976194 Eh
Sum of electronic and thermal Energies -952.965522 Eh
Sum of electronic and thermal Enthalpies -952.964578 Eh
Sum of electronic and thermal Free Energies -953.013458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7014 1.7350 0.0002 5.0113

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8523 -72.6830 -79.3188 2.8174 -0.0004 0.0003

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