GENERAL INFO

Title: 000155617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 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: -1181.61063449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5096 -3.7561 -0.1151 6.6692

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1828 -94.2135 -106.3725 -2.0523 -2.5934 -2.5296

JOB |

Energies

Energy Value Units
SCF Done: -1181.61064186 Eh
Zero-point correction 0.186615 Eh
Thermal correction to Energy 0.200858 Eh
Thermal correction to Enthalpy 0.201802 Eh
Thermal correction to Gibbs Free Energy 0.143492 Eh
Sum of electronic and zero-point Energies -1181.424027 Eh
Sum of electronic and thermal Energies -1181.409784 Eh
Sum of electronic and thermal Enthalpies -1181.408840 Eh
Sum of electronic and thermal Free Energies -1181.467150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3335 4.0015 0.1407 6.6692

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9973 -93.8224 -106.3937 5.7856 2.6945 -2.6084

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