GENERAL INFO

Title: 000264918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167016
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: -1087.36169561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3350 -6.9459 -0.2145 9.4034

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3873 -92.3702 -86.7288 8.7840 -0.3194 -0.0270

JOB |

Energies

Energy Value Units
SCF Done: -1087.36166513 Eh
Zero-point correction 0.158255 Eh
Thermal correction to Energy 0.170558 Eh
Thermal correction to Enthalpy 0.171502 Eh
Thermal correction to Gibbs Free Energy 0.119459 Eh
Sum of electronic and zero-point Energies -1087.203411 Eh
Sum of electronic and thermal Energies -1087.191107 Eh
Sum of electronic and thermal Enthalpies -1087.190163 Eh
Sum of electronic and thermal Free Energies -1087.242206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9669 -7.9841 -0.0711 9.4033

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0725 -97.1711 -86.7381 5.6125 -0.4219 0.2944

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