GENERAL INFO

Title: 000094382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Cl 3 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: -2120.30179683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2391 -1.1837 -0.2982 2.5502

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0869 -135.2698 -134.0224 -14.3482 -3.8890 -2.7732

JOB |

Energies

Energy Value Units
SCF Done: -2120.30176046 Eh
Zero-point correction 0.155143 Eh
Thermal correction to Energy 0.172227 Eh
Thermal correction to Enthalpy 0.173171 Eh
Thermal correction to Gibbs Free Energy 0.107017 Eh
Sum of electronic and zero-point Energies -2120.146618 Eh
Sum of electronic and thermal Energies -2120.129533 Eh
Sum of electronic and thermal Enthalpies -2120.128589 Eh
Sum of electronic and thermal Free Energies -2120.194743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3213 -1.0553 -0.0489 2.5504

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9467 -138.3965 -132.4304 -14.2844 0.1025 0.1125

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