GENERAL INFO

Title: 000094917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 1 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: -1123.18428428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4127 -0.0849 -3.4319 4.8406

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9116 -78.8307 -91.3015 -0.2264 -7.8494 -0.1684

JOB |

Energies

Energy Value Units
SCF Done: -1123.18426624 Eh
Zero-point correction 0.130806 Eh
Thermal correction to Energy 0.142847 Eh
Thermal correction to Enthalpy 0.143792 Eh
Thermal correction to Gibbs Free Energy 0.089362 Eh
Sum of electronic and zero-point Energies -1123.053460 Eh
Sum of electronic and thermal Energies -1123.041419 Eh
Sum of electronic and thermal Enthalpies -1123.040475 Eh
Sum of electronic and thermal Free Energies -1123.094904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2960 0.0924 -3.5442 4.8408

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8354 -78.8305 -90.4582 -0.1580 5.3933 0.1542

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