GENERAL INFO

Title: 000288282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10ClNO3
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: -1126.60039209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1880 0.9603 0.3568 3.3486

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6899 -91.1383 -95.4713 -19.5902 -3.1105 -0.6738

JOB |

Energies

Energy Value Units
SCF Done: -1126.60035295 Eh
Zero-point correction 0.184254 Eh
Thermal correction to Energy 0.198887 Eh
Thermal correction to Enthalpy 0.199831 Eh
Thermal correction to Gibbs Free Energy 0.140796 Eh
Sum of electronic and zero-point Energies -1126.416099 Eh
Sum of electronic and thermal Energies -1126.401466 Eh
Sum of electronic and thermal Enthalpies -1126.400522 Eh
Sum of electronic and thermal Free Energies -1126.459557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8055 -1.8278 -0.0195 3.3485

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7935 -101.9591 -95.1873 20.1589 -0.0028 -0.0455

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