GENERAL INFO

Title: 000097464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Cl 1 N 2 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: -990.175047118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6173 -3.8206 -0.9972 3.9966

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3716 -64.6426 -80.4838 3.4726 4.1305 1.3331

JOB |

Energies

Energy Value Units
SCF Done: -990.174994375 Eh
Zero-point correction 0.134471 Eh
Thermal correction to Energy 0.145914 Eh
Thermal correction to Enthalpy 0.146858 Eh
Thermal correction to Gibbs Free Energy 0.096139 Eh
Sum of electronic and zero-point Energies -990.040523 Eh
Sum of electronic and thermal Energies -990.029080 Eh
Sum of electronic and thermal Enthalpies -990.028136 Eh
Sum of electronic and thermal Free Energies -990.078855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8105 3.8146 0.8749 3.9966

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6949 -65.0921 -80.1738 -6.3486 -3.8039 0.8610

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