GENERAL INFO

Title: 000099447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 Cl 3 N 2 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: -1909.93177526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2619 0.7312 0.0081 7.2986

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8315 -103.3487 -108.4539 5.5703 0.0039 0.0089

JOB |

Energies

Energy Value Units
SCF Done: -1909.93174144 Eh
Zero-point correction 0.124099 Eh
Thermal correction to Energy 0.137040 Eh
Thermal correction to Enthalpy 0.137984 Eh
Thermal correction to Gibbs Free Energy 0.083398 Eh
Sum of electronic and zero-point Energies -1909.807642 Eh
Sum of electronic and thermal Energies -1909.794702 Eh
Sum of electronic and thermal Enthalpies -1909.793758 Eh
Sum of electronic and thermal Free Energies -1909.848343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2965 -0.1628 -0.0009 7.2983

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4946 -104.1821 -108.4532 -6.2757 0.0050 -0.0017

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