GENERAL INFO

Title: 000229306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClN2O3
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: -1180.68988505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9095 1.5106 3.5653 4.3173

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4057 -98.5943 -101.1310 19.5275 -1.1740 -7.1294

JOB |

Energies

Energy Value Units
SCF Done: -1180.68988190 Eh
Zero-point correction 0.177147 Eh
Thermal correction to Energy 0.192694 Eh
Thermal correction to Enthalpy 0.193638 Eh
Thermal correction to Gibbs Free Energy 0.130659 Eh
Sum of electronic and zero-point Energies -1180.512735 Eh
Sum of electronic and thermal Energies -1180.497188 Eh
Sum of electronic and thermal Enthalpies -1180.496244 Eh
Sum of electronic and thermal Free Energies -1180.559222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1899 -0.2781 -3.7103 4.3173

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2044 -90.9783 -105.8319 -16.6264 -8.1345 -5.4225

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