GENERAL INFO

Title: 000032754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 Cl 1 N 1 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: -1050.27553198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7576 -2.9617 -0.0333 3.0572

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6539 -91.0986 -86.8903 -17.7820 -0.1171 -2.5854

JOB |

Energies

Energy Value Units
SCF Done: -1050.27557255 Eh
Zero-point correction 0.157949 Eh
Thermal correction to Energy 0.170172 Eh
Thermal correction to Enthalpy 0.171116 Eh
Thermal correction to Gibbs Free Energy 0.118414 Eh
Sum of electronic and zero-point Energies -1050.117624 Eh
Sum of electronic and thermal Energies -1050.105400 Eh
Sum of electronic and thermal Enthalpies -1050.104456 Eh
Sum of electronic and thermal Free Energies -1050.157158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4745 2.6706 -0.1984 3.0570

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0174 -83.4661 -86.7156 16.0065 -1.1071 -1.5670

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