GENERAL INFO

Title: 000292319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6ClNO4
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: -1085.25176452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1954 -4.0563 0.0578 4.2291

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1985 -77.9728 -84.3957 4.3078 0.4244 0.1704

JOB |

Energies

Energy Value Units
SCF Done: -1085.25174797 Eh
Zero-point correction 0.127271 Eh
Thermal correction to Energy 0.139246 Eh
Thermal correction to Enthalpy 0.140190 Eh
Thermal correction to Gibbs Free Energy 0.089582 Eh
Sum of electronic and zero-point Energies -1085.124477 Eh
Sum of electronic and thermal Energies -1085.112502 Eh
Sum of electronic and thermal Enthalpies -1085.111558 Eh
Sum of electronic and thermal Free Energies -1085.162166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3383 4.2154 0.0083 4.2290

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9980 -77.8096 -84.4059 -2.7341 -0.0035 0.0052

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