GENERAL INFO

Title: 000230843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8ClNO3
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: -1087.40713131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2668 2.0653 2.2488 6.0879

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5799 -95.2286 -90.5990 9.7787 -5.0249 1.8177

JOB |

Energies

Energy Value Units
SCF Done: -1087.40714490 Eh
Zero-point correction 0.155681 Eh
Thermal correction to Energy 0.169248 Eh
Thermal correction to Enthalpy 0.170192 Eh
Thermal correction to Gibbs Free Energy 0.113635 Eh
Sum of electronic and zero-point Energies -1087.251464 Eh
Sum of electronic and thermal Energies -1087.237897 Eh
Sum of electronic and thermal Enthalpies -1087.236952 Eh
Sum of electronic and thermal Free Energies -1087.293510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5197 -1.4622 -2.1120 6.0881

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5337 -94.6808 -91.0416 -10.4201 3.0117 1.6222

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