GENERAL INFO

Title: 000220693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10ClNO3
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: -1202.78496000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6057 3.4818 0.0222 3.5342

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5025 -110.3246 -106.5468 -8.0235 -0.0034 -0.1506

JOB |

Energies

Energy Value Units
SCF Done: -1202.78495154 Eh
Zero-point correction 0.196010 Eh
Thermal correction to Energy 0.211511 Eh
Thermal correction to Enthalpy 0.212456 Eh
Thermal correction to Gibbs Free Energy 0.153050 Eh
Sum of electronic and zero-point Energies -1202.588941 Eh
Sum of electronic and thermal Energies -1202.573440 Eh
Sum of electronic and thermal Enthalpies -1202.572496 Eh
Sum of electronic and thermal Free Energies -1202.631901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8333 3.4343 0.0055 3.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6628 -110.6895 -106.5453 9.3127 -0.0048 -0.0175

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