GENERAL INFO

Title: 000156211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Cl 3 N 1 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: -2045.14021085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1486 2.1621 0.0007 4.6782

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1570 -114.0780 -127.7659 12.0441 0.0043 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -2045.14022510 Eh
Zero-point correction 0.151351 Eh
Thermal correction to Energy 0.166897 Eh
Thermal correction to Enthalpy 0.167842 Eh
Thermal correction to Gibbs Free Energy 0.107657 Eh
Sum of electronic and zero-point Energies -2044.988874 Eh
Sum of electronic and thermal Energies -2044.973328 Eh
Sum of electronic and thermal Enthalpies -2044.972384 Eh
Sum of electronic and thermal Free Energies -2045.032568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0701 2.3058 0.0007 4.6779

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7891 -112.8211 -127.7657 12.6979 0.0044 0.0026

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