GENERAL INFO

Title: 000099522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63427
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: -1050.30558878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5700 2.0913 0.1134 4.1390

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1679 -68.1867 -90.6790 -6.1164 0.0349 0.5936

JOB |

Energies

Energy Value Units
SCF Done: -1050.30562636 Eh
Zero-point correction 0.158946 Eh
Thermal correction to Energy 0.170531 Eh
Thermal correction to Enthalpy 0.171475 Eh
Thermal correction to Gibbs Free Energy 0.120791 Eh
Sum of electronic and zero-point Energies -1050.146680 Eh
Sum of electronic and thermal Energies -1050.135095 Eh
Sum of electronic and thermal Enthalpies -1050.134151 Eh
Sum of electronic and thermal Free Energies -1050.184836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8227 -3.0270 0.0198 4.1389

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7618 -67.6066 -90.6898 -0.8811 0.0420 0.0239

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