GENERAL INFO

Title: 000298676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187302
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: -1087.28588962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1914 -2.4800 -0.1815 3.3144

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3139 -83.3602 -89.7953 -1.6295 -0.2321 0.2270

JOB |

Energies

Energy Value Units
SCF Done: -1087.28591845 Eh
Zero-point correction 0.157944 Eh
Thermal correction to Energy 0.168801 Eh
Thermal correction to Enthalpy 0.169745 Eh
Thermal correction to Gibbs Free Energy 0.120932 Eh
Sum of electronic and zero-point Energies -1087.127974 Eh
Sum of electronic and thermal Energies -1087.117117 Eh
Sum of electronic and thermal Enthalpies -1087.116173 Eh
Sum of electronic and thermal Free Energies -1087.164986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8498 -1.6871 0.1317 3.3143

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2575 -83.7134 -89.8030 2.1386 -0.2384 -0.0598

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