GENERAL INFO

Title: 000079672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 1 N 2 O 3
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: -1103.33992899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0411 1.3351 0.0090 5.2149

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3315 -85.6348 -87.6585 -19.6421 -0.0441 0.0044

JOB |

Energies

Energy Value Units
SCF Done: -1103.33995913 Eh
Zero-point correction 0.143482 Eh
Thermal correction to Energy 0.154975 Eh
Thermal correction to Enthalpy 0.155919 Eh
Thermal correction to Gibbs Free Energy 0.104755 Eh
Sum of electronic and zero-point Energies -1103.196477 Eh
Sum of electronic and thermal Energies -1103.184984 Eh
Sum of electronic and thermal Enthalpies -1103.184040 Eh
Sum of electronic and thermal Free Energies -1103.235204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1595 0.7591 0.0108 5.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4532 -90.0656 -87.6590 -21.6184 -0.0510 0.0068

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