GENERAL INFO

Title: 000153229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 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: -1240.72999590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5263 -3.4139 -0.8424 4.3297

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4100 -115.4174 -110.3780 10.3002 1.0976 4.0984

JOB |

Energies

Energy Value Units
SCF Done: -1240.73001032 Eh
Zero-point correction 0.199888 Eh
Thermal correction to Energy 0.215905 Eh
Thermal correction to Enthalpy 0.216849 Eh
Thermal correction to Gibbs Free Energy 0.153982 Eh
Sum of electronic and zero-point Energies -1240.530122 Eh
Sum of electronic and thermal Energies -1240.514105 Eh
Sum of electronic and thermal Enthalpies -1240.513161 Eh
Sum of electronic and thermal Free Energies -1240.576028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6520 -3.3457 0.7209 4.3297

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9672 -115.1135 -110.6119 -11.4580 1.1499 -4.1321

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