GENERAL INFO

Title: 000018942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 Cl 1 N 1 O 3
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: -1125.43758960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6988 -5.0163 1.6048 5.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7142 -94.6987 -91.7813 -2.3163 0.2909 8.2060

JOB |

Energies

Energy Value Units
SCF Done: -1125.43756249 Eh
Zero-point correction 0.163220 Eh
Thermal correction to Energy 0.176166 Eh
Thermal correction to Enthalpy 0.177110 Eh
Thermal correction to Gibbs Free Energy 0.123411 Eh
Sum of electronic and zero-point Energies -1125.274343 Eh
Sum of electronic and thermal Energies -1125.261397 Eh
Sum of electronic and thermal Enthalpies -1125.260452 Eh
Sum of electronic and thermal Free Energies -1125.314152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4857 -5.0662 -1.6588 5.5340

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7983 -94.7379 -92.0959 0.0394 0.1022 -8.4851

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