GENERAL INFO

Title: 000074478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42119
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: -1010.00219393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1376 -2.0208 -0.0381 3.7322

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4090 -77.7061 -76.2522 2.3572 -0.2223 0.0390

JOB |

Energies

Energy Value Units
SCF Done: -1010.00223087 Eh
Zero-point correction 0.121287 Eh
Thermal correction to Energy 0.132106 Eh
Thermal correction to Enthalpy 0.133051 Eh
Thermal correction to Gibbs Free Energy 0.084185 Eh
Sum of electronic and zero-point Energies -1009.880944 Eh
Sum of electronic and thermal Energies -1009.870124 Eh
Sum of electronic and thermal Enthalpies -1009.869180 Eh
Sum of electronic and thermal Free Energies -1009.918046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9916 3.1566 0.0105 3.7324

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3754 -76.4617 -76.2462 1.4515 0.0070 0.0271

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