GENERAL INFO

Title: 000132391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -1661.18270669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3010 0.9353 0.0293 2.4840

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9103 -117.0449 -112.4154 -6.5738 -0.1105 0.1478

JOB |

Energies

Energy Value Units
SCF Done: -1661.18270502 Eh
Zero-point correction 0.178285 Eh
Thermal correction to Energy 0.194603 Eh
Thermal correction to Enthalpy 0.195547 Eh
Thermal correction to Gibbs Free Energy 0.131562 Eh
Sum of electronic and zero-point Energies -1661.004420 Eh
Sum of electronic and thermal Energies -1660.988102 Eh
Sum of electronic and thermal Enthalpies -1660.987158 Eh
Sum of electronic and thermal Free Energies -1661.051143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3026 -0.9314 0.0285 2.4840

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0033 -117.0077 -112.4155 -7.0181 0.1218 -0.1513

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