GENERAL INFO

Title: 000153196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98352
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: -1661.16536849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8381 2.6345 3.0103 4.0871

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1399 -95.3373 -122.1458 4.0677 -6.2336 1.6060

JOB |

Energies

Energy Value Units
SCF Done: -1661.16536015 Eh
Zero-point correction 0.178833 Eh
Thermal correction to Energy 0.195726 Eh
Thermal correction to Enthalpy 0.196670 Eh
Thermal correction to Gibbs Free Energy 0.131054 Eh
Sum of electronic and zero-point Energies -1660.986527 Eh
Sum of electronic and thermal Energies -1660.969634 Eh
Sum of electronic and thermal Enthalpies -1660.968690 Eh
Sum of electronic and thermal Free Energies -1661.034306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2644 1.8968 3.3918 4.0867

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2970 -95.6054 -120.2982 1.7630 -7.1575 5.4676

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