GENERAL INFO

Title: 000094876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 1 N 1 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: -1009.99488712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6363 -1.0439 -0.0106 2.8355

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4636 -75.0825 -76.3358 0.6786 -0.1973 0.1904

JOB |

Energies

Energy Value Units
SCF Done: -1009.99493534 Eh
Zero-point correction 0.121269 Eh
Thermal correction to Energy 0.131877 Eh
Thermal correction to Enthalpy 0.132821 Eh
Thermal correction to Gibbs Free Energy 0.083526 Eh
Sum of electronic and zero-point Energies -1009.873666 Eh
Sum of electronic and thermal Energies -1009.863059 Eh
Sum of electronic and thermal Enthalpies -1009.862114 Eh
Sum of electronic and thermal Free Energies -1009.911409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4656 1.4010 0.0259 2.8359

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8666 -74.9249 -76.3268 -1.0196 -0.0428 -0.2291

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