GENERAL INFO

Title: 000181004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 Cl 2 N 1 O 4
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: -1659.84330212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3495 5.1800 2.7120 7.2874

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6329 -109.7712 -110.4540 3.1185 11.1609 1.4581

JOB |

Energies

Energy Value Units
SCF Done: -1659.84334597 Eh
Zero-point correction 0.155030 Eh
Thermal correction to Energy 0.170720 Eh
Thermal correction to Enthalpy 0.171665 Eh
Thermal correction to Gibbs Free Energy 0.109785 Eh
Sum of electronic and zero-point Energies -1659.688316 Eh
Sum of electronic and thermal Energies -1659.672626 Eh
Sum of electronic and thermal Enthalpies -1659.671681 Eh
Sum of electronic and thermal Free Energies -1659.733561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9906 -4.3693 4.2530 7.2872

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2697 -108.8695 -108.8402 0.3882 -12.9219 -0.7596

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