GENERAL INFO

Title: 000076305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48887
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: -1009.99431350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7478 -4.6050 1.4626 6.1149

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9769 -66.6778 -76.1998 -5.0286 3.8868 4.7161

JOB |

Energies

Energy Value Units
SCF Done: -1009.99432238 Eh
Zero-point correction 0.122543 Eh
Thermal correction to Energy 0.133374 Eh
Thermal correction to Enthalpy 0.134318 Eh
Thermal correction to Gibbs Free Energy 0.084366 Eh
Sum of electronic and zero-point Energies -1009.871779 Eh
Sum of electronic and thermal Energies -1009.860948 Eh
Sum of electronic and thermal Enthalpies -1009.860004 Eh
Sum of electronic and thermal Free Energies -1009.909956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9483 5.1989 1.2928 6.1150

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2086 -64.7649 -75.1086 0.2266 -3.2584 -4.1030

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