GENERAL INFO

Title: 000146632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Cl 5 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: -2963.80859734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9964 0.4506 -4.5128 4.9552

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8080 -149.8030 -151.3101 -1.0491 -5.3166 1.2510

JOB |

Energies

Energy Value Units
SCF Done: -2963.80857491 Eh
Zero-point correction 0.130483 Eh
Thermal correction to Energy 0.148974 Eh
Thermal correction to Enthalpy 0.149919 Eh
Thermal correction to Gibbs Free Energy 0.080716 Eh
Sum of electronic and zero-point Energies -2963.678092 Eh
Sum of electronic and thermal Energies -2963.659600 Eh
Sum of electronic and thermal Enthalpies -2963.658656 Eh
Sum of electronic and thermal Free Energies -2963.727859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9446 3.3376 -3.1040 4.9553

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6885 -148.7503 -152.1792 -6.0600 3.2779 1.0537

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