GENERAL INFO

Title: 000177064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 2 N 1 O 1
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: -1397.68261762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1109 3.1129 -0.0128 3.1149

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1771 -83.1036 -91.9711 0.4229 0.0234 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -1397.68259590 Eh
Zero-point correction 0.162077 Eh
Thermal correction to Energy 0.174082 Eh
Thermal correction to Enthalpy 0.175026 Eh
Thermal correction to Gibbs Free Energy 0.121538 Eh
Sum of electronic and zero-point Energies -1397.520519 Eh
Sum of electronic and thermal Energies -1397.508514 Eh
Sum of electronic and thermal Enthalpies -1397.507570 Eh
Sum of electronic and thermal Free Energies -1397.561058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0113 3.1149 0.0108 3.1149

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1667 -83.0960 -91.9708 0.1122 0.0395 -0.0145

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