GENERAL INFO

Title: 000091933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58740
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: -1009.96676617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9623 1.3662 0.8836 4.2833

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8521 -74.7645 -72.9573 -6.5589 0.1545 1.4809

JOB |

Energies

Energy Value Units
SCF Done: -1009.96675733 Eh
Zero-point correction 0.121667 Eh
Thermal correction to Energy 0.132778 Eh
Thermal correction to Enthalpy 0.133722 Eh
Thermal correction to Gibbs Free Energy 0.083100 Eh
Sum of electronic and zero-point Energies -1009.845091 Eh
Sum of electronic and thermal Energies -1009.833979 Eh
Sum of electronic and thermal Enthalpies -1009.833035 Eh
Sum of electronic and thermal Free Energies -1009.883657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8081 -1.8854 0.5389 4.2833

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6109 -76.2252 -73.5502 -8.2548 -1.8227 -2.0045

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